CID 18980087

2-methoxy-5-nitrobenzene-1-thiol

Structural Information

Molecular Formula
C7H7NO3S
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])S
InChI
InChI=1S/C7H7NO3S/c1-11-6-3-2-5(8(9)10)4-7(6)12/h2-4,12H,1H3
InChIKey
FPLAJOTZESYVIN-UHFFFAOYSA-N
Compound name
2-methoxy-5-nitrobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

185.01466 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.02194 133.3
[M+Na]+ 208.00388 141.9
[M-H]- 184.00738 137.9
[M+NH4]+ 203.04848 153.1
[M+K]+ 223.97782 136.1
[M+H-H2O]+ 168.01192 132.2
[M+HCOO]- 230.01286 154.4
[M+CH3COO]- 244.02851 174.8
[M+Na-2H]- 205.98933 138.9
[M]+ 185.01411 135.1
[M]- 185.01521 135.1
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