CID 3032596

Dithio-m-nitrocarbanilic acid methyl ester

Structural Information

Molecular Formula
C8H8N2O2S2
SMILES
CSC(=S)NC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O2S2/c1-14-8(13)9-6-3-2-4-7(5-6)10(11)12/h2-5H,1H3,(H,9,13)
InChIKey
VQIAWONPMQGOEH-UHFFFAOYSA-N
Compound name
methyl N-(3-nitrophenyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.00272 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01000 142.3
[M+Na]+ 250.99194 148.4
[M-H]- 226.99544 145.6
[M+NH4]+ 246.03654 159.5
[M+K]+ 266.96588 139.6
[M+H-H2O]+ 210.99998 140.1
[M+HCOO]- 273.00092 156.8
[M+CH3COO]- 287.01657 182.5
[M+Na-2H]- 248.97739 145.6
[M]+ 228.00217 140.5
[M]- 228.00327 140.5
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.