CID 13117589

3,5-dimethyl-2,3-dihydro-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC1=CC2=C(C=C1)OC(=O)N2C
InChI
InChI=1S/C9H9NO2/c1-6-3-4-8-7(5-6)10(2)9(11)12-8/h3-5H,1-2H3
InChIKey
DTGPFNICWVLWSJ-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

163.06332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 127.6
[M+Na]+ 186.052538 140.8
[M-H]- 162.056044 133.2
[M+NH4]+ 181.097143 149.7
[M+K]+ 202.026478 139.3
[M+H-H2O]+ 146.060580 122.4
[M+HCOO]- 208.061521 152.8
[M+CH3COO]- 222.077171 177.8
[M+Na-2H]- 184.037986 136.3
[M]+ 163.06277142 133.1
[M]- 163.06386858 133.1
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

patents stripe