CID 45360

63918-04-7

Structural Information

Molecular Formula
C12H18ClNS
SMILES
CCN(CC)CCSC1=CC=CC=C1Cl
InChI
InChI=1S/C12H18ClNS/c1-3-14(4-2)9-10-15-12-8-6-5-7-11(12)13/h5-8H,3-4,9-10H2,1-2H3
InChIKey
CYZPPNZUOVYZGC-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)sulfanyl-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.