CID 11073883

(s)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile

Structural Information

Molecular Formula
C7H9ClN2O
SMILES
C1C[C@H](N(C1)C(=O)CCl)C#N
InChI
InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1
InChIKey
YCWRPKBYQZOLCD-LURJTMIESA-N
Compound name
(2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

172.04034 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04762 134.6
[M+Na]+ 195.02956 144.6
[M-H]- 171.03306 136.2
[M+NH4]+ 190.07416 154.0
[M+K]+ 211.00350 140.9
[M+H-H2O]+ 155.03760 122.5
[M+HCOO]- 217.03854 148.3
[M+CH3COO]- 231.05419 189.0
[M+Na-2H]- 193.01501 137.3
[M]+ 172.03979 129.3
[M]- 172.04089 129.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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