CID 21333989

864274-04-4

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC1=NC2=C(O1)C=C(C=C2)C=O
InChI
InChI=1S/C9H7NO2/c1-6-10-8-3-2-7(5-11)4-9(8)12-6/h2-5H,1H3
InChIKey
ICPRUGIXGJLQHU-UHFFFAOYSA-N
Compound name
2-methyl-1,3-benzoxazole-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

161.04768 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 127.6
[M+Na]+ 184.036898 139.7
[M-H]- 160.040404 132.7
[M+NH4]+ 179.081503 149.3
[M+K]+ 200.010838 138.3
[M+H-H2O]+ 144.044940 122.0
[M+HCOO]- 206.045881 152.8
[M+CH3COO]- 220.061531 176.5
[M+Na-2H]- 182.022346 136.9
[M]+ 161.04713142 132.6
[M]- 161.04822858 132.6
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