PubChemLite - 2-[(3-chlorophenyl)methyl]-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one (C19H15Cl3N4O3S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=N1)N(C(=O)N(S2(=O)=O)CC3=CC(=CC=C3)Cl)CC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C19H15Cl3N4O3S/c1-24-18-17(9-23-24)25(11-13-5-6-15(21)8-16(13)22)19(27)26(30(18,28)29)10-12-3-2-4-14(20)7-12/h2-9H,10-11H2,1H3

InChIKey

XKGIRQZRKRAFAV-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,3-e][1,2,4]thiadiazin-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	485.00032	202.4
[M+Na]+	506.98226	215.8
[M-H]-	482.98576	207.4
[M+NH4]+	502.02686	212.0
[M+K]+	522.95620	208.2
[M+H-H2O]+	466.99030	193.7
[M+HCOO]-	528.99124	199.9
[M+CH3COO]-	543.00689	210.7
[M+Na-2H]-	504.96771	199.6
[M]+	483.99249	210.0
[M]-	483.99359	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.00032

202.4

[M+Na]+

506.98226

215.8

[M-H]-

482.98576

207.4

[M+NH4]+

502.02686

212.0

[M+K]+

522.95620

208.2

[M+H-H2O]+

466.99030

193.7

[M+HCOO]-

528.99124

199.9

[M+CH3COO]-

543.00689

210.7

[M+Na-2H]-

504.96771

199.6

[M]+

483.99249

210.0

[M]-

483.99359

210.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[(3-chlorophenyl)methyl]-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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