CID 3018253

71735-26-7

Structural Information

Molecular Formula
C13H12N2O5S
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])NC2=CC=CC=C2S(=O)(=O)O
InChI
InChI=1S/C13H12N2O5S/c1-9-8-10(15(16)17)6-7-11(9)14-12-4-2-3-5-13(12)21(18,19)20/h2-8,14H,1H3,(H,18,19,20)
InChIKey
DVDKGRJKDBYCDL-UHFFFAOYSA-N
Compound name
2-(2-methyl-4-nitroanilino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0467 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.053976 163.2
[M+Na]+ 331.035918 169.8
[M-H]- 307.039424 169.1
[M+NH4]+ 326.080523 176.2
[M+K]+ 347.009858 161.4
[M+H-H2O]+ 291.043960 160.2
[M+HCOO]- 353.044901 182.4
[M+CH3COO]- 367.060551 194.7
[M+Na-2H]- 329.021366 170.1
[M]+ 308.04615142 163.0
[M]- 308.04724858 163.0
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.