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]+ 217.13355 152.1
[M+Na]+ 239.11549 160.1
[M-H]- 215.11899 154.9
[M+NH4]+ 234.16009 168.5
[M+K]+ 255.08943 156.6
[M+H-H2O]+ 199.12353 139.0
[M+HCOO]- 261.12447 172.1
[M+CH3COO]- 275.14012 203.1
[M+Na-2H]- 237.10094 155.9
[M]+ 216.12572 147.8
[M]- 216.12682 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.