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

4
Patents

185.01466 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.021936 133.3
[M+Na]+ 208.003878 141.9
[M-H]- 184.007384 137.9
[M+NH4]+ 203.048483 153.1
[M+K]+ 223.977818 136.1
[M+H-H2O]+ 168.011920 132.2
[M+HCOO]- 230.012861 154.4
[M+CH3COO]- 244.028511 174.8
[M+Na-2H]- 205.989326 138.9
[M]+ 185.01411142 135.1
[M]- 185.01520858 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