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]+ 190.04987 135.1
[M+Na]+ 212.03181 145.7
[M-H]- 188.03531 139.8
[M+NH4]+ 207.07641 155.1
[M+K]+ 228.00575 144.5
[M+H-H2O]+ 172.03985 129.0
[M+HCOO]- 234.04079 159.4
[M+CH3COO]- 248.05644 180.5
[M+Na-2H]- 210.01726 143.4
[M]+ 189.04204 140.2
[M]- 189.04314 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.