CID 78063

4357-96-4

Structural Information

Molecular Formula
C8H9N3O2S
SMILES
C1=CC(=CC=C1CSC(=N)N)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O2S/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H3,9,10)
InChIKey
YNTWTDHRYRBPOL-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

39
Patents

211.04155 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.04883 139.8
[M+Na]+ 234.03077 145.3
[M-H]- 210.03427 142.9
[M+NH4]+ 229.07537 157.0
[M+K]+ 250.00471 137.8
[M+H-H2O]+ 194.03881 137.6
[M+HCOO]- 256.03975 160.7
[M+CH3COO]- 270.05540 182.4
[M+Na-2H]- 232.01622 144.5
[M]+ 211.04100 136.1
[M]- 211.04210 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.