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 236.0
[M+Na]+ 622.06728 240.7
[M-H]- 598.07078 244.3
[M+NH4]+ 617.11188 235.3
[M+K]+ 638.04122 235.3
[M+H-H2O]+ 582.07532 226.9
[M+HCOO]- 644.07626 244.8
[M+CH3COO]- 658.09191 258.1
[M+Na-2H]- 620.05273 238.4
[M]+ 599.07751 240.0
[M]- 599.07861 240.0
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.