CID 11970430

26244-73-5

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC1=CC(=O)NCCO1
InChI
InChI=1S/C6H9NO2/c1-5-4-6(8)7-2-3-9-5/h4H,2-3H2,1H3,(H,7,8)
InChIKey
LQOSMNPESNBCQK-UHFFFAOYSA-N
Compound name
7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.06333 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 118.3
[M+Na]+ 150.05255 123.7
[M-H]- 126.05605 120.9
[M+NH4]+ 145.09715 135.8
[M+K]+ 166.02649 127.8
[M+H-H2O]+ 110.06059 112.8
[M+HCOO]- 172.06153 137.2
[M+CH3COO]- 186.07718 169.8
[M+Na-2H]- 148.03800 125.7
[M]+ 127.06278 113.0
[M]- 127.06388 113.0
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.