CID 114092

Usaf ab-29

Structural Information

Molecular Formula
C19H20Cl2N2OS
SMILES
C1CCN(C1)CCC(=O)NC2=C(C=C(C=C2)Cl)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H20Cl2N2OS/c20-14-3-6-16(7-4-14)25-18-13-15(21)5-8-17(18)22-19(24)9-12-23-10-1-2-11-23/h3-8,13H,1-2,9-12H2,(H,22,24)
InChIKey
GHOXUIXRTCVANK-UHFFFAOYSA-N
Compound name
N-[4-chloro-2-(4-chlorophenyl)sulfanylphenyl]-3-pyrrolidin-1-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.06735 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.07463 191.4
[M+Na]+ 417.05657 198.4
[M-H]- 393.06007 198.8
[M+NH4]+ 412.10117 204.7
[M+K]+ 433.03051 190.3
[M+H-H2O]+ 377.06461 183.8
[M+HCOO]- 439.06555 197.9
[M+CH3COO]- 453.08120 200.3
[M+Na-2H]- 415.04202 188.0
[M]+ 394.06680 194.4
[M]- 394.06790 194.4
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.