CID 6454012

N-((2-chlorophenyl)methyl)thiophene-3-ethylamine

Structural Information

Molecular Formula
C13H14ClNS
SMILES
C1=CC=C(C(=C1)CNCCC2=CC=CS2)Cl
InChI
InChI=1S/C13H14ClNS/c14-13-6-2-1-4-11(13)10-15-8-7-12-5-3-9-16-12/h1-6,9,15H,7-8,10H2
InChIKey
KEOKHDKWKYGPGO-UHFFFAOYSA-N
Compound name
N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

251.05354 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06082 155.2
[M+Na]+ 274.04276 163.7
[M-H]- 250.04626 162.1
[M+NH4]+ 269.08736 175.4
[M+K]+ 290.01670 157.5
[M+H-H2O]+ 234.05080 149.2
[M+HCOO]- 296.05174 172.0
[M+CH3COO]- 310.06739 168.0
[M+Na-2H]- 272.02821 157.2
[M]+ 251.05299 158.8
[M]- 251.05409 158.8
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