CID 322634

22876-16-0

Structural Information

Molecular Formula
C8H7NO2
SMILES
CC1=CC2=C(C=C1)NC(=O)O2
InChI
InChI=1S/C8H7NO2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)
InChIKey
SAQACWOVZKNHSB-UHFFFAOYSA-N
Compound name
6-methyl-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

531
Patents

149.04768 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.054956 123.9
[M+Na]+ 172.036898 136.1
[M-H]- 148.040404 127.8
[M+NH4]+ 167.081503 145.4
[M+K]+ 188.010838 133.9
[M+H-H2O]+ 132.044940 118.8
[M+HCOO]- 194.045881 147.9
[M+CH3COO]- 208.061531 139.6
[M+Na-2H]- 170.022346 133.3
[M]+ 149.04713142 126.8
[M]- 149.04822858 126.8
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