CID 105278

66104-59-4

Structural Information

Molecular Formula
C17H12Cl2N4O6S
SMILES
CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)N=NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H12Cl2N4O6S/c1-8-15(21-20-12-5-3-2-4-9(12)17(25)26)16(24)23(22-8)13-6-11(19)14(7-10(13)18)30(27,28)29/h2-7,22H,1H3,(H,25,26)(H,27,28,29)
InChIKey
AVESNVDAKVOEES-UHFFFAOYSA-N
Compound name
2-[[2-(2,5-dichloro-4-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.98547 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.99275 201.6
[M+Na]+ 492.97469 212.5
[M-H]- 468.97819 209.5
[M+NH4]+ 488.01929 209.8
[M+K]+ 508.94863 206.1
[M+H-H2O]+ 452.98273 194.9
[M+HCOO]- 514.98367 209.7
[M+CH3COO]- 528.99932 230.0
[M+Na-2H]- 490.96014 201.5
[M]+ 469.98492 209.8
[M]- 469.98602 209.8
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.