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

36
Patents

169.01974 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 129.6
[M+Na]+ 192.00896 138.4
[M-H]- 168.01246 134.2
[M+NH4]+ 187.05356 150.2
[M+K]+ 207.98290 132.1
[M+H-H2O]+ 152.01700 128.8
[M+HCOO]- 214.01794 150.5
[M+CH3COO]- 228.03359 172.8
[M+Na-2H]- 189.99441 135.0
[M]+ 169.01919 130.1
[M]- 169.02029 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