CID 175437

Einecs 277-349-2

Structural Information

Molecular Formula
C22H27ClN4O3S
SMILES
CN(C)CCNC(=O)CCS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H27ClN4O3S/c1-26(2)15-13-24-22(28)12-16-31(29,30)20-9-7-19(8-10-20)27-14-11-21(25-27)17-3-5-18(23)6-4-17/h3-10H,11-16H2,1-2H3,(H,24,28)
InChIKey
KIZIJWPJYCEHQT-UHFFFAOYSA-N
Compound name
3-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.14923 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.15651 210.2
[M+Na]+ 485.13845 215.8
[M-H]- 461.14195 218.6
[M+NH4]+ 480.18305 218.9
[M+K]+ 501.11239 210.0
[M+H-H2O]+ 445.14649 200.6
[M+HCOO]- 507.14743 221.5
[M+CH3COO]- 521.16308 235.4
[M+Na-2H]- 483.12390 209.0
[M]+ 462.14868 216.3
[M]- 462.14978 216.3
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.