CID 5360390

Benzenesulfonic acid, 5-[[4-(aminosulfonyl)-2-nitrophenyl]amino]-2-[[4-[[4-(aminosulfonyl)-2-nitrophenyl]amino]phenyl]amino]-

Structural Information

Molecular Formula
C24H21N7O11S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-])NC3=C(C=C(C=C3)NC4=C(C=C(C=C4)S(=O)(=O)N)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C24H21N7O11S3/c25-43(36,37)17-6-9-19(22(12-17)30(32)33)27-14-1-3-15(4-2-14)28-21-8-5-16(11-24(21)45(40,41)42)29-20-10-7-18(44(26,38)39)13-23(20)31(34)35/h1-13,27-29H,(H2,25,36,37)(H2,26,38,39)(H,40,41,42)
InChIKey
MLOVXTFKTATMKP-UHFFFAOYSA-N
Compound name
5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

679.04614 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.05342 230.7
[M+Na]+ 702.03536 242.9
[M-H]- 678.03886 237.3
[M+NH4]+ 697.07996 239.9
[M+K]+ 718.00930 235.7
[M+H-H2O]+ 662.04340 219.8
[M+HCOO]- 724.04434 241.3
[M+CH3COO]- 738.05999 256.7
[M+Na-2H]- 700.02081 273.8
[M]+ 679.04559 292.4
[M]- 679.04669 292.4
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