CID 3495063

72499-79-7

Structural Information

Molecular Formula

C₁₁H₁₃N₃S

SMILES

CC1=C(C=C(C=C1)N=C(NC#N)SC)C

InChI

InChI=1S/C11H13N3S/c1-8-4-5-10(6-9(8)2)14-11(15-3)13-7-12/h4-6H,1-3H3,(H,13,14)

InChIKey

VJDFVCFNOXUOHG-UHFFFAOYSA-N

Compound name

methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 219.08302 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

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]+	220.090296	154.6
[M+Na]+	242.072238	164.0
[M-H]-	218.075744	159.7
[M+NH4]+	237.116843	172.3
[M+K]+	258.046178	161.1
[M+H-H2O]+	202.080280	141.5
[M+HCOO]-	264.081221	171.9
[M+CH3COO]-	278.096871	205.8
[M+Na-2H]-	240.057686	156.5
[M]+	219.08247142	151.5
[M]-	219.08356858	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe