CID 45633

Phenyl-bis(2-chloroethyl-mercaptoethyl)amine hydrochloride

Structural Information

Molecular Formula
C14H21Cl2NS2
SMILES
C1=CC=C(C=C1)N(CCSCCCl)CCSCCCl
InChI
InChI=1S/C14H21Cl2NS2/c15-6-10-18-12-8-17(9-13-19-11-7-16)14-4-2-1-3-5-14/h1-5H,6-13H2
InChIKey
UGYQSBQAADTCIE-UHFFFAOYSA-N
Compound name
N,N-bis[2-(2-chloroethylsulfanyl)ethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.04926 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05654 170.3
[M+Na]+ 360.03848 175.7
[M-H]- 336.04198 173.5
[M+NH4]+ 355.08308 186.3
[M+K]+ 376.01242 168.6
[M+H-H2O]+ 320.04652 164.8
[M+HCOO]- 382.04746 174.1
[M+CH3COO]- 396.06311 210.6
[M+Na-2H]- 358.02393 169.3
[M]+ 337.04871 177.7
[M]- 337.04981 177.7
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.