CID 26171

14214-33-6

Structural Information

Molecular Formula
C12H18ClNS
SMILES
CCN(CC)CCSC1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H18ClNS/c1-3-14(4-2)9-10-15-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKey
XGTCHKSZCHPKBU-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

911
Patents

243.08485 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09213 153.3
[M+Na]+ 266.07407 160.5
[M-H]- 242.07757 158.1
[M+NH4]+ 261.11867 172.9
[M+K]+ 282.04801 156.2
[M+H-H2O]+ 226.08211 147.5
[M+HCOO]- 288.08305 168.4
[M+CH3COO]- 302.09870 197.4
[M+Na-2H]- 264.05952 155.1
[M]+ 243.08430 159.2
[M]- 243.08540 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe