CID 116024

Usaf ab-373

Structural Information

Molecular Formula
C17H19Cl2NS
SMILES
CN(C)CCCC1=C(C=CC(=C1)Cl)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H19Cl2NS/c1-20(2)11-3-4-13-12-15(19)7-10-17(13)21-16-8-5-14(18)6-9-16/h5-10,12H,3-4,11H2,1-2H3
InChIKey
PYJHUTXRPBVGRI-UHFFFAOYSA-N
Compound name
3-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.06152 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.06880 174.9
[M+Na]+ 362.05074 183.5
[M-H]- 338.05424 182.3
[M+NH4]+ 357.09534 191.2
[M+K]+ 378.02468 176.4
[M+H-H2O]+ 322.05878 168.6
[M+HCOO]- 384.05972 184.9
[M+CH3COO]- 398.07537 214.1
[M+Na-2H]- 360.03619 174.8
[M]+ 339.06097 182.2
[M]- 339.06207 182.2
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.