CID 44149051

72639-30-6

Structural Information

Molecular Formula
C21H15Cl2N7O7S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)N=C(C(=N4)Cl)Cl)S(=O)(=O)O)CC(=O)O
InChI
InChI=1S/C21H15Cl2N7O7S/c1-9-17(21(34)30(29-9)8-16(31)32)28-27-13-5-3-11(7-15(13)38(35,36)37)24-20(33)10-2-4-12-14(6-10)26-19(23)18(22)25-12/h2-7,17H,8H2,1H3,(H,24,33)(H,31,32)(H,35,36,37)
InChIKey
VOCKETCWFWSNNT-UHFFFAOYSA-N
Compound name
2-[4-[[4-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.01306 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.02034 224.0
[M+Na]+ 602.00228 232.6
[M-H]- 578.00578 231.2
[M+NH4]+ 597.04688 226.0
[M+K]+ 617.97622 228.1
[M+H-H2O]+ 562.01032 215.9
[M+HCOO]- 624.01126 228.4
[M+CH3COO]- 638.02691 255.7
[M+Na-2H]- 599.98773 225.9
[M]+ 579.01251 233.7
[M]- 579.01361 233.7
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.