CID 72673

25746-81-0

Structural Information

Molecular Formula
C16H13ClN4O5S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C(=CC(=C2)Cl)S(=O)(=O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H13ClN4O5S/c1-9-14(16(23)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)22)27(24,25)26/h2-8,14,22H,1H3,(H,24,25,26)
InChIKey
LSFNRVBPDLEXDS-UHFFFAOYSA-N
Compound name
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

230
Patents

408.0295 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.03678 191.7
[M+Na]+ 431.01872 202.3
[M-H]- 407.02222 200.8
[M+NH4]+ 426.06332 202.5
[M+K]+ 446.99266 196.6
[M+H-H2O]+ 391.02676 183.8
[M+HCOO]- 453.02770 205.9
[M+CH3COO]- 467.04335 221.7
[M+Na-2H]- 429.00417 193.3
[M]+ 408.02895 198.3
[M]- 408.03005 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe