CID 114094

Usaf ab-31

Structural Information

Molecular Formula
C19H22Cl2N2S
SMILES
C1CCN(C1)CCCNC2=C(C=C(C=C2)Cl)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H22Cl2N2S/c20-15-4-7-17(8-5-15)24-19-14-16(21)6-9-18(19)22-10-3-13-23-11-1-2-12-23/h4-9,14,22H,1-3,10-13H2
InChIKey
OVBNDXVKAXCGGP-UHFFFAOYSA-N
Compound name
4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.08807 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09535 189.1
[M+Na]+ 403.07729 203.5
[M+NH4]+ 398.12189 198.8
[M+K]+ 419.05123 192.3
[M-H]- 379.08079 195.9
[M+Na-2H]- 401.06274 197.5
[M]+ 380.08752 194.2
[M]- 380.08862 194.2
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.