CID 16227447

2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(thiophen-2-yl)acetonitrile

Structural Information

Molecular Formula
C12H14ClN3OS
SMILES
C1CN(CCN1C(C#N)C2=CC=CS2)C(=O)CCl
InChI
InChI=1S/C12H14ClN3OS/c13-8-12(17)16-5-3-15(4-6-16)10(9-14)11-2-1-7-18-11/h1-2,7,10H,3-6,8H2
InChIKey
AKIVUJWQRCKKEV-UHFFFAOYSA-N
Compound name
2-[4-(2-chloroacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0546 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06188 165.1
[M+Na]+ 306.04382 173.7
[M-H]- 282.04732 167.9
[M+NH4]+ 301.08842 179.4
[M+K]+ 322.01776 168.4
[M+H-H2O]+ 266.05186 151.1
[M+HCOO]- 328.05280 170.3
[M+CH3COO]- 342.06845 205.1
[M+Na-2H]- 304.02927 162.5
[M]+ 283.05405 160.0
[M]- 283.05515 160.0
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.