CID 6437307

3663-96-5

Structural Information

Molecular Formula
C21H19ClN2O6S
SMILES
C1CN(N=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)CCOC(=O)/C=C\C(=O)O
InChI
InChI=1S/C21H19ClN2O6S/c22-16-3-1-15(2-4-16)19-11-12-24(23-19)17-5-7-18(8-6-17)31(28,29)14-13-30-21(27)10-9-20(25)26/h1-10H,11-14H2,(H,25,26)/b10-9-
InChIKey
CVCDYYJPSNZSDD-KTKRTIGZSA-N
Compound name
(Z)-4-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.06525 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.072526 204.9
[M+Na]+ 485.054468 211.6
[M-H]- 461.057974 211.2
[M+NH4]+ 480.099073 212.5
[M+K]+ 501.028408 205.6
[M+H-H2O]+ 445.062510 196.8
[M+HCOO]- 507.063451 212.6
[M+CH3COO]- 521.079101 222.2
[M+Na-2H]- 483.039916 202.7
[M]+ 462.06470142 211.1
[M]- 462.06579858 211.1
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.