CID 5491135

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

Structural Information

Molecular Formula
C18H16N4O7S2
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C18H16N4O7S2/c19-30(25,26)14-7-9-15(17(11-14)22(23)24)21-13-6-8-16(18(10-13)31(27,28)29)20-12-4-2-1-3-5-12/h1-11,20-21H,(H2,19,25,26)(H,27,28,29)
InChIKey
DTPZBFSWSXHTAX-UHFFFAOYSA-N
Compound name
2-anilino-5-(2-nitro-4-sulfamoylanilino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

464.04605 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.05333 195.4
[M+Na]+ 487.03527 198.1
[M-H]- 463.03877 201.8
[M+NH4]+ 482.07987 199.7
[M+K]+ 503.00921 187.4
[M+H-H2O]+ 447.04331 189.8
[M+HCOO]- 509.04425 208.4
[M+CH3COO]- 523.05990 224.4
[M+Na-2H]- 485.02072 205.6
[M]+ 464.04550 192.6
[M]- 464.04660 192.6
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.