CID 3019589

84029-45-8

Structural Information

Molecular Formula
C14H12N2O6S
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O6S/c1-9-2-3-10(8-13(9)16(18)19)14(17)15-11-4-6-12(7-5-11)23(20,21)22/h2-8H,1H3,(H,15,17)(H,20,21,22)
InChIKey
RLVVHEISMLHVND-UHFFFAOYSA-N
Compound name
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.0416 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04888 168.2
[M+Na]+ 359.03082 179.5
[M+NH4]+ 354.07542 173.4
[M+K]+ 375.00476 176.8
[M-H]- 335.03432 171.0
[M+Na-2H]- 357.01627 174.3
[M]+ 336.04105 170.7
[M]- 336.04215 170.7
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