CID 22841

Einecs 275-641-4

Structural Information

Molecular Formula
C16H13ClN4O4S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=C(C=CC(=C3)S(=O)(=O)O)Cl
InChI
InChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)
InChIKey
QDTMJKXRTWLGGY-UHFFFAOYSA-N
Compound name
4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

392.0346 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.04188 187.9
[M+Na]+ 415.02382 200.7
[M+NH4]+ 410.06842 193.5
[M+K]+ 430.99776 194.7
[M-H]- 391.02732 191.9
[M+Na-2H]- 413.00927 195.5
[M]+ 392.03405 191.4
[M]- 392.03515 191.4
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

No patent data available for this compound.