CID 85813

2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile

Structural Information

Molecular Formula
C13H16N2O
SMILES
COC1=CC=C(C=C1)C(C#N)N2CCCC2
InChI
InChI=1S/C13H16N2O/c1-16-12-6-4-11(5-7-12)13(10-14)15-8-2-3-9-15/h4-7,13H,2-3,8-9H2,1H3
InChIKey
CSZHKEHWBYJMGQ-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.12627 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.133546 149.5
[M+Na]+ 239.115488 157.6
[M-H]- 215.118994 153.1
[M+NH4]+ 234.160093 166.1
[M+K]+ 255.089428 153.2
[M+H-H2O]+ 199.123530 135.1
[M+HCOO]- 261.124471 166.6
[M+CH3COO]- 275.140121 199.0
[M+Na-2H]- 237.100936 151.6
[M]+ 216.12572142 142.8
[M]- 216.12681858 142.8
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.