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
2
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]+ 128.070606 118.3
[M+Na]+ 150.052548 123.7
[M-H]- 126.056054 120.9
[M+NH4]+ 145.097153 135.8
[M+K]+ 166.026488 127.8
[M+H-H2O]+ 110.060590 112.8
[M+HCOO]- 172.061531 137.2
[M+CH3COO]- 186.077181 169.8
[M+Na-2H]- 148.037996 125.7
[M]+ 127.06278142 113.0
[M]- 127.06387858 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.