CID 12694122

2-nitrobenzenemethanethiol

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C1=CC=C(C(=C1)CS)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO2S/c9-8(10)7-4-2-1-3-6(7)5-11/h1-4,11H,5H2
InChIKey
YVTDPUKNXWITNA-UHFFFAOYSA-N
Compound name
(2-nitrophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

124
Patents

169.01974 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 130.3
[M+Na]+ 192.00896 138.3
[M-H]- 168.01246 134.6
[M+NH4]+ 187.05356 150.6
[M+K]+ 207.98290 132.0
[M+H-H2O]+ 152.01700 129.3
[M+HCOO]- 214.01794 151.3
[M+CH3COO]- 228.03359 171.7
[M+Na-2H]- 189.99441 136.4
[M]+ 169.01919 130.5
[M]- 169.02029 130.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe