CID 6455561

67786-19-0

Structural Information

Molecular Formula
C24H21N7O7S
SMILES
CCOC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)N=NC3C(=NN(C3=O)C4=CC=CC(=C4)N)C(=O)O
InChI
InChI=1S/C24H21N7O7S/c1-2-38-20-13-16(27-26-15-6-4-8-18(12-15)39(35,36)37)9-10-19(20)28-29-21-22(24(33)34)30-31(23(21)32)17-7-3-5-14(25)11-17/h3-13,21H,2,25H2,1H3,(H,33,34)(H,35,36,37)
InChIKey
VKXRAEVGQQWIOD-UHFFFAOYSA-N
Compound name
1-(3-aminophenyl)-4-[[2-ethoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.1223 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.12958 224.7
[M+Na]+ 574.11152 229.9
[M-H]- 550.11502 238.0
[M+NH4]+ 569.15612 227.4
[M+K]+ 590.08546 226.9
[M+H-H2O]+ 534.11956 212.8
[M+HCOO]- 596.12050 246.4
[M+CH3COO]- 610.13615 262.9
[M+Na-2H]- 572.09697 228.2
[M]+ 551.12175 230.4
[M]- 551.12285 230.4
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.