CID 75656

2524-76-7

Structural Information

Molecular Formula
C7H7NO2S
SMILES
CSC1=CC=CC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
InChIKey
GBGVXOUUXAIELM-UHFFFAOYSA-N
Compound name
1-methylsulfanyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

131
Patents

169.01974 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.027016 130.3
[M+Na]+ 192.008958 138.3
[M-H]- 168.012464 134.6
[M+NH4]+ 187.053563 150.6
[M+K]+ 207.982898 132.0
[M+H-H2O]+ 152.017000 129.3
[M+HCOO]- 214.017941 151.3
[M+CH3COO]- 228.033591 171.7
[M+Na-2H]- 189.994406 136.4
[M]+ 169.01919142 130.5
[M]- 169.02028858 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