CID 116896

Dtxsid10887743

Structural Information

Molecular Formula
C21H17ClN4O4S
SMILES
CC1=C(C(=CC=C1)Cl)N2C(=O)C(C(=N2)C)N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)O
InChI
InChI=1S/C21H17ClN4O4S/c1-12-6-5-9-16(22)19(12)26-21(27)18(13(2)25-26)24-23-17-11-10-14-7-3-4-8-15(14)20(17)31(28,29)30/h3-11,18H,1-2H3,(H,28,29,30)
InChIKey
KGIUUGAGFHWHRX-UHFFFAOYSA-N
Compound name
2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.06592 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.07320 208.5
[M+Na]+ 479.05514 219.7
[M-H]- 455.05864 219.3
[M+NH4]+ 474.09974 219.1
[M+K]+ 495.02908 213.2
[M+H-H2O]+ 439.06318 199.7
[M+HCOO]- 501.06412 221.8
[M+CH3COO]- 515.07977 235.4
[M+Na-2H]- 477.04059 210.1
[M]+ 456.06537 216.6
[M]- 456.06647 216.6
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.