CID 91280

Hexahydro-1h-azepine-1-carbaldehyde

Structural Information

Molecular Formula
C7H13NO
SMILES
C1CCCN(CC1)C=O
InChI
InChI=1S/C7H13NO/c9-7-8-5-3-1-2-4-6-8/h7H,1-6H2
InChIKey
AIPVTTKYSPOWFO-UHFFFAOYSA-N
Compound name
azepane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1019
Patents

127.09972 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 121.4
[M+Na]+ 150.088938 124.9
[M-H]- 126.092444 123.9
[M+NH4]+ 145.133543 140.4
[M+K]+ 166.062878 128.3
[M+H-H2O]+ 110.096980 115.5
[M+HCOO]- 172.097921 140.6
[M+CH3COO]- 186.113571 172.7
[M+Na-2H]- 148.074386 127.5
[M]+ 127.09917142 114.6
[M]- 127.10026858 114.6
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

patents stripe