CID 154577734

2418682-86-5

Structural Information

Molecular Formula
C14H21ClN2OS
SMILES
C1CC(CCC1CN)NC(=O)CCC2=CC=C(S2)Cl
InChI
InChI=1S/C14H21ClN2OS/c15-13-7-5-12(19-13)6-8-14(18)17-11-3-1-10(9-16)2-4-11/h5,7,10-11H,1-4,6,8-9,16H2,(H,17,18)
InChIKey
OCKDCFXHHNYYFM-UHFFFAOYSA-N
Compound name
N-[4-(aminomethyl)cyclohexyl]-3-(5-chlorothiophen-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.10632 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11360 170.7
[M+Na]+ 323.09554 175.3
[M-H]- 299.09904 176.0
[M+NH4]+ 318.14014 188.1
[M+K]+ 339.06948 169.5
[M+H-H2O]+ 283.10358 164.6
[M+HCOO]- 345.10452 182.5
[M+CH3COO]- 359.12017 203.3
[M+Na-2H]- 321.08099 167.6
[M]+ 300.10577 169.1
[M]- 300.10687 169.1
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.