CID 172870

Dtxsid801340469

Structural Information

Molecular Formula
C18H16N6O4S
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC(=C2)C#N)N=NC3=C(C=C(C=C3)S(=O)(=O)NC)O
InChI
InChI=1S/C18H16N6O4S/c1-11-17(18(26)24(23-11)13-5-3-4-12(8-13)10-19)22-21-15-7-6-14(9-16(15)25)29(27,28)20-2/h3-9,20,23,25H,1-2H3
InChIKey
JCWYPPSCYJXUDJ-UHFFFAOYSA-N
Compound name
4-[[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxy-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.09537 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10265 207.4
[M+Na]+ 435.08459 217.6
[M-H]- 411.08809 213.6
[M+NH4]+ 430.12919 215.0
[M+K]+ 451.05853 211.9
[M+H-H2O]+ 395.09263 191.0
[M+HCOO]- 457.09357 222.8
[M+CH3COO]- 471.10922 235.5
[M+Na-2H]- 433.07004 207.9
[M]+ 412.09482 205.0
[M]- 412.09592 205.0
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.