CID 176340

Dtxsid00889958

Structural Information

Molecular Formula
C25H21N5O9S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H21N5O9S2/c1-14-23(28-27-20-5-3-2-4-19(20)25(32)33)24(31)30(29-14)18-11-9-16(22(13-18)41(37,38)39)7-6-15-8-10-17(26)12-21(15)40(34,35)36/h2-13,23H,26H2,1H3,(H,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
WZVVAHIEHFPTSF-UHFFFAOYSA-N
Compound name
2-[[1-[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.07806 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.08534 231.8
[M+Na]+ 622.06728 238.9
[M+NH4]+ 617.11188 231.3
[M+K]+ 638.04122 236.3
[M-H]- 598.07078 233.6
[M+Na-2H]- 620.05273 236.8
[M]+ 599.07751 233.5
[M]- 599.07861 233.5
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.