CID 166251

Einecs 276-449-3

Structural Information

Molecular Formula
C25H21N5O13S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)NC(=O)C2=CC=C(C=C2)N=NC3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C25H21N5O13S3/c31-23(26-17-2-1-3-20(14-17)44(35,36)13-12-43-46(40,41)42)15-4-6-16(7-5-15)27-28-21-22(25(33)34)29-30(24(21)32)18-8-10-19(11-9-18)45(37,38)39/h1-11,14,21H,12-13H2,(H,26,31)(H,33,34)(H,37,38,39)(H,40,41,42)
InChIKey
HIZZGPUGWGRWJK-UHFFFAOYSA-N
Compound name
5-oxo-4-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

695.0298 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.03708 230.3
[M+Na]+ 718.01902 241.2
[M-H]- 694.02252 231.5
[M+NH4]+ 713.06362 235.0
[M+K]+ 733.99296 229.0
[M+H-H2O]+ 678.02706 214.3
[M+HCOO]- 740.02800 236.7
[M+CH3COO]- 754.04365 267.4
[M+Na-2H]- 716.00447 244.4
[M]+ 695.02925 260.3
[M]- 695.03035 260.3
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.