CID 5491135

72829-30-2

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 191.6
[M+Na]+ 487.03527 200.7
[M+NH4]+ 482.07987 195.2
[M+K]+ 503.00921 197.3
[M-H]- 463.03877 196.1
[M+Na-2H]- 485.02072 199.5
[M]+ 464.04550 194.5
[M]- 464.04660 194.5
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.