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]+ 178.04987 129.5
[M+Na]+ 200.03181 142.7
[M-H]- 176.03531 135.0
[M+NH4]+ 195.07641 150.8
[M+K]+ 216.00575 141.2
[M+H-H2O]+ 160.03985 124.1
[M+HCOO]- 222.04079 155.1
[M+CH3COO]- 236.05644 179.0
[M+Na-2H]- 198.01726 138.2
[M]+ 177.04204 135.7
[M]- 177.04314 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