CID 102463

3-aminoazepan-2-one

Structural Information

Molecular Formula
C6H12N2O
SMILES
C1CCNC(=O)C(C1)N
InChI
InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)
InChIKey
BOWUOGIPSRVRSJ-UHFFFAOYSA-N
Compound name
3-aminoazepan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

2469
Patents

128.09496 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.10224 123.0
[M+Na]+ 151.08418 126.6
[M-H]- 127.08768 124.2
[M+NH4]+ 146.12878 141.0
[M+K]+ 167.05812 129.4
[M+H-H2O]+ 111.09222 116.9
[M+HCOO]- 173.09316 141.5
[M+CH3COO]- 187.10881 172.2
[M+Na-2H]- 149.06963 127.6
[M]+ 128.09441 112.7
[M]- 128.09551 112.7
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