CID 3042977

3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-carbaldehyde

Structural Information

Molecular Formula
C9H7NO3
SMILES
CN1C2=C(C=C(C=C2)C=O)OC1=O
InChI
InChI=1S/C9H7NO3/c1-10-7-3-2-6(5-11)4-8(7)13-9(10)12/h2-5H,1H3
InChIKey
VNHQFRPZBXFNTO-UHFFFAOYSA-N
Compound name
3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

177.04259 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 129.5
[M+Na]+ 200.031808 142.7
[M-H]- 176.035314 135.0
[M+NH4]+ 195.076413 150.8
[M+K]+ 216.005748 141.2
[M+H-H2O]+ 160.039850 124.1
[M+HCOO]- 222.040791 155.1
[M+CH3COO]- 236.056441 179.0
[M+Na-2H]- 198.017256 138.2
[M]+ 177.04204142 135.7
[M]- 177.04313858 135.7
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