CID 145704

Hexamide

Structural Information

Molecular Formula
C13H17NO
SMILES
C1CCCN(CC1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H17NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-11H2
InChIKey
KZLCCMBSJDXNDG-UHFFFAOYSA-N
Compound name
azepan-1-yl(phenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2494
Patents

203.13101 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 143.4
[M+Na]+ 226.12023 145.9
[M-H]- 202.12373 148.5
[M+NH4]+ 221.16483 159.2
[M+K]+ 242.09417 147.6
[M+H-H2O]+ 186.12827 136.2
[M+HCOO]- 248.12921 161.3
[M+CH3COO]- 262.14486 185.7
[M+Na-2H]- 224.10568 147.5
[M]+ 203.13046 135.5
[M]- 203.13156 135.5
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