CID 2377103

N-(4-butylphenyl)-2-cyanoacetamide

Structural Information

Molecular Formula
C13H16N2O
SMILES
CCCCC1=CC=C(C=C1)NC(=O)CC#N
InChI
InChI=1S/C13H16N2O/c1-2-3-4-11-5-7-12(8-6-11)15-13(16)9-10-14/h5-8H,2-4,9H2,1H3,(H,15,16)
InChIKey
TXUGXSLBLAYKST-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

216.12627 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.133546 152.1
[M+Na]+ 239.115488 160.1
[M-H]- 215.118994 154.9
[M+NH4]+ 234.160093 168.5
[M+K]+ 255.089428 156.6
[M+H-H2O]+ 199.123530 139.0
[M+HCOO]- 261.124471 172.1
[M+CH3COO]- 275.140121 203.1
[M+Na-2H]- 237.100936 155.9
[M]+ 216.12572142 147.8
[M]- 216.12681858 147.8
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

No patent data available for this compound.