CID 6337265

70210-38-7

Structural Information

Molecular Formula
C26H19N3O8S
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)C(=O)C4=CC=CC=C4C(=O)O)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C26H19N3O8S/c30-25(19-8-4-5-9-20(19)26(31)32)16-10-12-21(23(14-16)29(33)34)28-18-11-13-22(24(15-18)38(35,36)37)27-17-6-2-1-3-7-17/h1-15,27-28H,(H,31,32)(H,35,36,37)
InChIKey
JYZAKPKVNVVGIO-UHFFFAOYSA-N
Compound name
2-[4-(4-anilino-3-sulfoanilino)-3-nitrobenzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

533.0893 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.09658 216.2
[M+Na]+ 556.07852 216.8
[M-H]- 532.08202 225.3
[M+NH4]+ 551.12312 216.7
[M+K]+ 572.05246 208.5
[M+H-H2O]+ 516.08656 208.9
[M+HCOO]- 578.08750 231.1
[M+CH3COO]- 592.10315 238.2
[M+Na-2H]- 554.06397 221.6
[M]+ 533.08875 214.5
[M]- 533.08985 214.5
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.