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 189.5
[M+Na]+ 415.02382 200.2
[M-H]- 391.02732 199.5
[M+NH4]+ 410.06842 201.5
[M+K]+ 430.99776 194.4
[M+H-H2O]+ 375.03186 181.0
[M+HCOO]- 437.03280 204.9
[M+CH3COO]- 451.04845 220.3
[M+Na-2H]- 413.00927 191.5
[M]+ 392.03405 196.0
[M]- 392.03515 196.0
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