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

671
Patents

149.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05496 123.1
[M+Na]+ 172.03690 135.7
[M-H]- 148.04040 128.4
[M+NH4]+ 167.08150 145.4
[M+K]+ 188.01084 134.5
[M+H-H2O]+ 132.04494 117.7
[M+HCOO]- 194.04588 148.6
[M+CH3COO]- 208.06153 139.5
[M+Na-2H]- 170.02235 133.0
[M]+ 149.04713 127.8
[M]- 149.04823 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