PubChemLite - 104946-81-8 (C16H22ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)Cl)N=CN(C)SN(C)C(=O)O/N=C(/C(=O)N(C)C)\SC

InChI

InChI=1S/C16H22ClN5O3S2/c1-11-9-12(17)7-8-13(11)18-10-21(4)27-22(5)16(24)25-19-14(26-6)15(23)20(2)3/h7-10H,1-6H3/b18-10?,19-14-

InChIKey

UYXPNCPPRQOTQI-SSHDMPGCSA-N

Compound name

methyl (1Z)-N-[[(4-chloro-2-methylphenyl)iminomethyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(dimethylamino)-2-oxoethanimidothioate

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]+	432.09255	202.2
[M+Na]+	454.07449	205.2
[M-H]-	430.07799	211.2
[M+NH4]+	449.11909	214.8
[M+K]+	470.04843	203.6
[M+H-H2O]+	414.08253	193.2
[M+HCOO]-	476.08347	215.4
[M+CH3COO]-	490.09912	245.9
[M+Na-2H]-	452.05994	199.8
[M]+	431.08472	212.5
[M]-	431.08582	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.09255

202.2

[M+Na]+

454.07449

205.2

[M-H]-

430.07799

211.2

[M+NH4]+

449.11909

214.8

[M+K]+

470.04843

203.6

[M+H-H2O]+

414.08253

193.2

[M+HCOO]-

476.08347

215.4

[M+CH3COO]-

490.09912

245.9

[M+Na-2H]-

452.05994

199.8

[M]+

431.08472

212.5

[M]-

431.08582

212.5

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

104946-81-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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