CID 3032594

Methyl n-(4-nitrophenyl)carbamodithioate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.00272 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01000 140.9
[M+Na]+ 250.99194 151.7
[M+NH4]+ 246.03654 149.5
[M+K]+ 266.96588 145.2
[M-H]- 226.99544 144.6
[M+Na-2H]- 248.97739 146.2
[M]+ 228.00217 144.1
[M]- 228.00327 144.1
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.