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

48
Patents

203.13101 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.138286 143.3
[M+Na]+ 226.120228 146.8
[M-H]- 202.123734 148.6
[M+NH4]+ 221.164833 159.4
[M+K]+ 242.094168 148.1
[M+H-H2O]+ 186.128270 136.2
[M+HCOO]- 248.129211 162.1
[M+CH3COO]- 262.144861 186.6
[M+Na-2H]- 224.105676 147.8
[M]+ 203.13046142 136.4
[M]- 203.13155858 136.4
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