CID 3745754

N-[4-(butan-2-yl)phenyl]-2-cyanoacetamide

Structural Information

Molecular Formula
C13H16N2O
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CC#N
InChI
InChI=1S/C13H16N2O/c1-3-10(2)11-4-6-12(7-5-11)15-13(16)8-9-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)
InChIKey
DIGDCLRLKVCRCT-UHFFFAOYSA-N
Compound name
N-(4-butan-2-ylphenyl)-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

216.12627 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.133546 153.5
[M+Na]+ 239.115488 161.2
[M-H]- 215.118994 156.4
[M+NH4]+ 234.160093 169.9
[M+K]+ 255.089428 158.2
[M+H-H2O]+ 199.123530 140.5
[M+HCOO]- 261.124471 172.6
[M+CH3COO]- 275.140121 203.9
[M+Na-2H]- 237.100936 156.1
[M]+ 216.12572142 148.6
[M]- 216.12681858 148.6
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.