CID 30846

3-methyl-2-benzoxazolinone

Structural Information

Molecular Formula
C8H7NO2
SMILES
CN1C2=CC=CC=C2OC1=O
InChI
InChI=1S/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
InChIKey
QRMRRLXXFHXMBC-UHFFFAOYSA-N
Compound name
3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

762
Patents

149.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.054956 123.1
[M+Na]+ 172.036898 135.7
[M-H]- 148.040404 128.4
[M+NH4]+ 167.081503 145.4
[M+K]+ 188.010838 134.5
[M+H-H2O]+ 132.044940 117.7
[M+HCOO]- 194.045881 148.6
[M+CH3COO]- 208.061531 139.5
[M+Na-2H]- 170.022346 133.0
[M]+ 149.04713142 127.8
[M]- 149.04822858 127.8
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