CID 16227446

2-[4-(2-chloroacetyl)piperazin-1-yl]-3-methylbutanenitrile

Structural Information

Molecular Formula
C11H18ClN3O
SMILES
CC(C)C(C#N)N1CCN(CC1)C(=O)CCl
InChI
InChI=1S/C11H18ClN3O/c1-9(2)10(8-13)14-3-5-15(6-4-14)11(16)7-12/h9-10H,3-7H2,1-2H3
InChIKey
CUOXUUYLMGOTPC-UHFFFAOYSA-N
Compound name
2-[4-(2-chloroacetyl)piperazin-1-yl]-3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.11385 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.12113 150.9
[M+Na]+ 266.10307 157.6
[M-H]- 242.10657 150.3
[M+NH4]+ 261.14767 164.6
[M+K]+ 282.07701 154.3
[M+H-H2O]+ 226.11111 137.4
[M+HCOO]- 288.11205 158.5
[M+CH3COO]- 302.12770 204.0
[M+Na-2H]- 264.08852 151.0
[M]+ 243.11330 144.3
[M]- 243.11440 144.3
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.