CID 68236

525-76-8

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC1=NC2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3
InChIKey
WMQSKECCMQRJRX-UHFFFAOYSA-N
Compound name
2-methyl-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1347
Patents

161.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 127.4
[M+Na]+ 184.03690 138.7
[M-H]- 160.04040 132.3
[M+NH4]+ 179.08150 147.2
[M+K]+ 200.01084 137.3
[M+H-H2O]+ 144.04494 121.1
[M+HCOO]- 206.04588 150.4
[M+CH3COO]- 220.06153 176.9
[M+Na-2H]- 182.02235 138.5
[M]+ 161.04713 130.3
[M]- 161.04823 130.3
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