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

209
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 191.4
[M+Na]+ 431.01872 203.5
[M+NH4]+ 426.06332 196.0
[M+K]+ 446.99266 198.5
[M-H]- 407.02222 194.4
[M+Na-2H]- 429.00417 197.8
[M]+ 408.02895 194.4
[M]- 408.03005 194.4
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

patents stripe