CID 4113584

N-benzylheptanamide

Structural Information

Molecular Formula
C14H21NO
SMILES
CCCCCCC(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C14H21NO/c1-2-3-4-8-11-14(16)15-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,15,16)
InChIKey
SBVDDVZXEJHGHG-UHFFFAOYSA-N
Compound name
N-benzylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

219.16231 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.169586 153.9
[M+Na]+ 242.151528 158.3
[M-H]- 218.155034 156.5
[M+NH4]+ 237.196133 171.9
[M+K]+ 258.125468 155.5
[M+H-H2O]+ 202.159570 146.9
[M+HCOO]- 264.160511 177.2
[M+CH3COO]- 278.176161 192.6
[M+Na-2H]- 240.136976 158.4
[M]+ 219.16176142 154.8
[M]- 219.16285858 154.8
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

patents stripe