CID 165360936

Dtxsid101341028

Structural Information

Molecular Formula
C20H14Cl2N4O5S
SMILES
CC1=C(C(=O)N(N1)C2=C(C=CC(=C2)Cl)Cl)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O
InChI
InChI=1S/C20H14Cl2N4O5S/c1-10-18(20(28)26(25-10)15-8-11(21)6-7-14(15)22)23-24-19-13-5-3-2-4-12(13)17(9-16(19)27)32(29,30)31/h2-9,25,27H,1H3,(H,29,30,31)
InChIKey
IHYMENOXGLNKND-UHFFFAOYSA-N
Compound name
4-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.0062 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.01348 211.0
[M+Na]+ 514.99542 224.1
[M-H]- 490.99892 220.0
[M+NH4]+ 510.04002 219.7
[M+K]+ 530.96936 216.6
[M+H-H2O]+ 475.00346 203.9
[M+HCOO]- 537.00440 219.7
[M+CH3COO]- 551.02005 220.5
[M+Na-2H]- 512.98087 213.4
[M]+ 492.00565 221.1
[M]- 492.00675 221.1
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.