CID 66668

91-27-0

Structural Information

Molecular Formula
C13H12N2O6S
SMILES
COC1=CC=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C13H12N2O6S/c1-21-12-5-3-2-4-10(12)14-11-7-6-9(15(16)17)8-13(11)22(18,19)20/h2-8,14H,1H3,(H,18,19,20)
InChIKey
UVZAZEGYBWJOKY-UHFFFAOYSA-N
Compound name
2-(2-methoxyanilino)-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0416 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.048876 166.3
[M+Na]+ 347.030818 172.5
[M-H]- 323.034324 172.1
[M+NH4]+ 342.075423 178.4
[M+K]+ 363.004758 164.6
[M+H-H2O]+ 307.038860 162.9
[M+HCOO]- 369.039801 185.5
[M+CH3COO]- 383.055451 196.9
[M+Na-2H]- 345.016266 173.6
[M]+ 324.04105142 167.3
[M]- 324.04214858 167.3
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

No patent data available for this compound.