CID 14880804

4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde

Structural Information

Molecular Formula
C8H9NO2
SMILES
C1CCC2=C(C1)C(=NO2)C=O
InChI
InChI=1S/C8H9NO2/c10-5-7-6-3-1-2-4-8(6)11-9-7/h5H,1-4H2
InChIKey
OBILEGQRRXMNDZ-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

151.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 127.7
[M+Na]+ 174.05254 136.1
[M-H]- 150.05604 131.3
[M+NH4]+ 169.09714 149.1
[M+K]+ 190.02648 135.5
[M+H-H2O]+ 134.06058 121.9
[M+HCOO]- 196.06152 148.8
[M+CH3COO]- 210.07717 173.3
[M+Na-2H]- 172.03799 135.2
[M]+ 151.06277 127.5
[M]- 151.06387 127.5
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