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 188.6
[M+Na]+ 403.07729 195.8
[M-H]- 379.08079 195.7
[M+NH4]+ 398.12189 202.6
[M+K]+ 419.05123 187.2
[M+H-H2O]+ 363.08533 180.7
[M+HCOO]- 425.08627 195.6
[M+CH3COO]- 439.10192 197.7
[M+Na-2H]- 401.06274 186.0
[M]+ 380.08752 191.5
[M]- 380.08862 191.5
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.