CID 371092

Nsc645038

Structural Information

Molecular Formula
C7H12N2O
SMILES
CC1=CC(=O)NCCN1C
InChI
InChI=1S/C7H12N2O/c1-6-5-7(10)8-3-4-9(6)2/h5H,3-4H2,1-2H3,(H,8,10)
InChIKey
DXDORNJSYRUOKD-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.09496 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.10224 124.4
[M+Na]+ 163.08418 130.5
[M-H]- 139.08768 125.3
[M+NH4]+ 158.12878 141.7
[M+K]+ 179.05812 133.1
[M+H-H2O]+ 123.09222 117.7
[M+HCOO]- 185.09316 142.4
[M+CH3COO]- 199.10881 174.5
[M+Na-2H]- 161.06963 129.7
[M]+ 140.09441 118.4
[M]- 140.09551 118.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.