CID 2507867

4-(azepan-1-yl)benzaldehyde

Structural Information

Molecular Formula
C13H17NO
SMILES
C1CCCN(CC1)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C13H17NO/c15-11-12-5-7-13(8-6-12)14-9-3-1-2-4-10-14/h5-8,11H,1-4,9-10H2
InChIKey
MIMHJRMSIZFETH-UHFFFAOYSA-N
Compound name
4-(azepan-1-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

45
Patents

203.13101 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 146.7
[M+Na]+ 226.12023 157.6
[M+NH4]+ 221.16483 154.8
[M+K]+ 242.09417 151.7
[M-H]- 202.12373 150.2
[M+Na-2H]- 224.10568 154.3
[M]+ 203.13046 149.3
[M]- 203.13156 149.3
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