CID 137965617

2-(1,2-benzoxazol-3-yl)propanedial

Structural Information

Molecular Formula
C10H7NO3
SMILES
C1=CC=C2C(=C1)C(=NO2)C(C=O)C=O
InChI
InChI=1S/C10H7NO3/c12-5-7(6-13)10-8-3-1-2-4-9(8)14-11-10/h1-7H
InChIKey
ATMWWVIMVNNVPX-UHFFFAOYSA-N
Compound name
2-(1,2-benzoxazol-3-yl)propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.04259 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.049866 135.1
[M+Na]+ 212.031808 145.7
[M-H]- 188.035314 139.8
[M+NH4]+ 207.076413 155.1
[M+K]+ 228.005748 144.5
[M+H-H2O]+ 172.039850 129.0
[M+HCOO]- 234.040791 159.4
[M+CH3COO]- 248.056441 180.5
[M+Na-2H]- 210.017256 143.4
[M]+ 189.04204142 140.2
[M]- 189.04313858 140.2
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

No patent data available for this compound.