CID 90542

1-(3-aminopropyl)azepan-2-one

Structural Information

Molecular Formula
C9H18N2O
SMILES
C1CCC(=O)N(CC1)CCCN
InChI
InChI=1S/C9H18N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8,10H2
InChIKey
IZYZHQOYVLYGRW-UHFFFAOYSA-N
Compound name
1-(3-aminopropyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

174
Patents

170.1419 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.149176 135.0
[M+Na]+ 193.131118 137.8
[M-H]- 169.134624 136.9
[M+NH4]+ 188.175723 152.1
[M+K]+ 209.105058 140.7
[M+H-H2O]+ 153.139160 128.1
[M+HCOO]- 215.140101 153.9
[M+CH3COO]- 229.155751 183.3
[M+Na-2H]- 191.116566 138.6
[M]+ 170.14135142 127.5
[M]- 170.14244858 127.5
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