CID 29396

1,3-diazepan-2-one

Structural Information

Molecular Formula
C5H10N2O
SMILES
C1CCNC(=O)NC1
InChI
InChI=1S/C5H10N2O/c8-5-6-3-1-2-4-7-5/h1-4H2,(H2,6,7,8)
InChIKey
RLFFWWKJSJOYMQ-UHFFFAOYSA-N
Compound name
1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

713
Patents

114.079315 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.08659 119.6
[M+Na]+ 137.06853 123.3
[M-H]- 113.07204 118.3
[M+NH4]+ 132.11314 136.4
[M+K]+ 153.04247 125.4
[M+H-H2O]+ 97.076575 112.7
[M+HCOO]- 159.07752 135.3
[M+CH3COO]- 173.09317 164.6
[M+Na-2H]- 135.05398 125.6
[M]+ 114.07877 109.0
[M]- 114.07986 109.0
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