CID 3041809

Alpha-(4-chlorobutyl)-alpha-(2-(dimethylamino)ethyl)-2-thiopheneacetonitrile hydrochloride

Structural Information

Molecular Formula
C14H21ClN2S
SMILES
CN(C)CCC(CCCCCl)(C#N)C1=CC=CS1
InChI
InChI=1S/C14H21ClN2S/c1-17(2)10-8-14(12-16,7-3-4-9-15)13-6-5-11-18-13/h5-6,11H,3-4,7-10H2,1-2H3
InChIKey
LIBDUDSNLLJXPD-UHFFFAOYSA-N
Compound name
6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.1114 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11868 175.1
[M+Na]+ 307.10062 183.6
[M-H]- 283.10412 179.6
[M+NH4]+ 302.14522 192.8
[M+K]+ 323.07456 179.0
[M+H-H2O]+ 267.10866 162.5
[M+HCOO]- 329.10960 185.9
[M+CH3COO]- 343.12525 213.7
[M+Na-2H]- 305.08607 174.6
[M]+ 284.11085 176.0
[M]- 284.11195 176.0
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.