CID 27949

16597-38-9

Structural Information

Molecular Formula
C7H14N2O
SMILES
CN1CCCCN(C1=O)C
InChI
InChI=1S/C7H14N2O/c1-8-5-3-4-6-9(2)7(8)10/h3-6H2,1-2H3
InChIKey
BSVHATKBZZYYIC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

76
Patents

142.11061 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.11789 124.8
[M+Na]+ 165.09983 130.3
[M-H]- 141.10333 126.6
[M+NH4]+ 160.14443 142.6
[M+K]+ 181.07377 133.8
[M+H-H2O]+ 125.10787 117.8
[M+HCOO]- 187.10881 142.8
[M+CH3COO]- 201.12446 177.4
[M+Na-2H]- 163.08528 129.6
[M]+ 142.11006 119.2
[M]- 142.11116 119.2
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