CID 416231

Chembl1224315

Structural Information

Molecular Formula
C9H12N2S
SMILES
CC1=CC=C(C=C1)CSC(=N)N
InChI
InChI=1S/C9H12N2S/c1-7-2-4-8(5-3-7)6-12-9(10)11/h2-5H,6H2,1H3,(H3,10,11)
InChIKey
PWJIOPUMPZSBEI-UHFFFAOYSA-N
Compound name
(4-methylphenyl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

180.07211 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.079386 137.6
[M+Na]+ 203.061328 144.5
[M-H]- 179.064834 141.0
[M+NH4]+ 198.105933 157.5
[M+K]+ 219.035268 140.7
[M+H-H2O]+ 163.069370 131.4
[M+HCOO]- 225.070311 157.2
[M+CH3COO]- 239.085961 184.6
[M+Na-2H]- 201.046776 140.3
[M]+ 180.07156142 136.1
[M]- 180.07265858 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.