CID 3041810

Brn 1386100

Structural Information

Molecular Formula
C17H27ClN2S
SMILES
CCCN(CCC)CCC(CCCCl)(C#N)C1=CC=CS1
InChI
InChI=1S/C17H27ClN2S/c1-3-11-20(12-4-2)13-9-17(15-19,8-6-10-18)16-7-5-14-21-16/h5,7,14H,3-4,6,8-13H2,1-2H3
InChIKey
FGFTYUROTPREGD-UHFFFAOYSA-N
Compound name
5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.15836 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16564 186.5
[M+Na]+ 349.14758 193.9
[M-H]- 325.15108 190.5
[M+NH4]+ 344.19218 202.6
[M+K]+ 365.12152 188.5
[M+H-H2O]+ 309.15562 173.4
[M+HCOO]- 371.15656 196.4
[M+CH3COO]- 385.17221 221.6
[M+Na-2H]- 347.13303 184.8
[M]+ 326.15781 188.3
[M]- 326.15891 188.3
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.