PubChemLite - 99504-85-5 (C19H14Cl2N4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)/N=C/C4=C(C=CC=C4Cl)Cl)C

InChI

InChI=1S/C19H14Cl2N4OS/c1-9-7-10(2)23-18-15(9)16-17(27-18)19(26)25(11(3)24-16)22-8-12-13(20)5-4-6-14(12)21/h4-8H,1-3H3/b22-8+

InChIKey

BVMATENEMRDLGM-GZIVZEMBSA-N

Compound name

5-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-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]+	417.03383	197.2
[M+Na]+	439.01577	213.4
[M-H]-	415.01927	204.4
[M+NH4]+	434.06037	211.2
[M+K]+	454.98971	204.5
[M+H-H2O]+	399.02381	189.1
[M+HCOO]-	461.02475	205.6
[M+CH3COO]-	475.04040	208.5
[M+Na-2H]-	437.00122	197.7
[M]+	416.02600	208.8
[M]-	416.02710	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.03383

197.2

[M+Na]+

439.01577

213.4

[M-H]-

415.01927

204.4

[M+NH4]+

434.06037

211.2

[M+K]+

454.98971

204.5

[M+H-H2O]+

399.02381

189.1

[M+HCOO]-

461.02475

205.6

[M+CH3COO]-

475.04040

208.5

[M+Na-2H]-

437.00122

197.7

[M]+

416.02600

208.8

[M]-

416.02710

208.8

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

99504-85-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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