CID 28781266

1042647-48-2

Structural Information

Molecular Formula
C13H15ClN2S
SMILES
CC1=NC(=CS1)CNCCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H15ClN2S/c1-10-16-13(9-17-10)8-15-7-6-11-2-4-12(14)5-3-11/h2-5,9,15H,6-8H2,1H3
InChIKey
USQQSBYLJHLJOR-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.06445 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07173 158.6
[M+Na]+ 289.05367 167.9
[M-H]- 265.05717 164.4
[M+NH4]+ 284.09827 177.2
[M+K]+ 305.02761 161.7
[M+H-H2O]+ 249.06171 151.8
[M+HCOO]- 311.06265 174.1
[M+CH3COO]- 325.07830 171.0
[M+Na-2H]- 287.03912 159.9
[M]+ 266.06390 162.9
[M]- 266.06500 162.9
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.