CID 3015778

35441-14-6

Structural Information

Molecular Formula
C20H20Cl2N2O4S
SMILES
CC1=CC(=C(C=C1C2=NN(CC2)C3=CC=C(C=C3)S(=O)(=O)CCOC(=O)C)Cl)Cl
InChI
InChI=1S/C20H20Cl2N2O4S/c1-13-11-18(21)19(22)12-17(13)20-7-8-24(23-20)15-3-5-16(6-4-15)29(26,27)10-9-28-14(2)25/h3-6,11-12H,7-10H2,1-2H3
InChIKey
BPENLBNVXIQZEC-UHFFFAOYSA-N
Compound name
2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

454.0521 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.05938 202.8
[M+Na]+ 477.04132 212.7
[M-H]- 453.04482 210.6
[M+NH4]+ 472.08592 213.0
[M+K]+ 493.01526 206.1
[M+H-H2O]+ 437.04936 195.2
[M+HCOO]- 499.05030 207.4
[M+CH3COO]- 513.06595 224.7
[M+Na-2H]- 475.02677 199.6
[M]+ 454.05155 211.6
[M]- 454.05265 211.6
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