CID 3048668

Triethylamine, 2-chloro-2'-(o-tolylthio)-, hydrochloride

Structural Information

Molecular Formula
C13H20ClNS
SMILES
CCN(CCSC1=CC=CC=C1C)CCCl
InChI
InChI=1S/C13H20ClNS/c1-3-15(9-8-14)10-11-16-13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3
InChIKey
RJLWOESKKZVFAV-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.1005 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.10778 157.8
[M+Na]+ 280.08972 164.6
[M-H]- 256.09322 162.4
[M+NH4]+ 275.13432 176.8
[M+K]+ 296.06366 160.1
[M+H-H2O]+ 240.09776 151.8
[M+HCOO]- 302.09870 172.6
[M+CH3COO]- 316.11435 200.4
[M+Na-2H]- 278.07517 159.1
[M]+ 257.09995 164.1
[M]- 257.10105 164.1
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.