CID 19375259

3-methyl-4-nitrobenzenethiol

Structural Information

Molecular Formula
C7H7NO2S
SMILES
CC1=C(C=CC(=C1)S)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO2S/c1-5-4-6(11)2-3-7(5)8(9)10/h2-4,11H,1H3
InChIKey
LZBUHYXIKJZOKU-UHFFFAOYSA-N
Compound name
3-methyl-4-nitrobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

169.01974 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.027016 129.6
[M+Na]+ 192.008958 138.4
[M-H]- 168.012464 134.2
[M+NH4]+ 187.053563 150.2
[M+K]+ 207.982898 132.1
[M+H-H2O]+ 152.017000 128.8
[M+HCOO]- 214.017941 150.5
[M+CH3COO]- 228.033591 172.8
[M+Na-2H]- 189.994406 135.0
[M]+ 169.01919142 130.1
[M]- 169.02028858 130.1
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

patents stripe