CID 116427

Brn 3284865

Structural Information

Molecular Formula
C10H12O4
SMILES
C1=CC(=CC=C1C=O)OC(CO)CO
InChI
InChI=1S/C10H12O4/c11-5-8-1-3-9(4-2-8)14-10(6-12)7-13/h1-5,10,12-13H,6-7H2
InChIKey
CXJBONSVVXITSS-UHFFFAOYSA-N
Compound name
4-(1,3-dihydroxypropan-2-yloxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.07356 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 140.6
[M+Na]+ 219.062778 147.4
[M-H]- 195.066284 141.5
[M+NH4]+ 214.107383 158.5
[M+K]+ 235.036718 145.5
[M+H-H2O]+ 179.070820 134.9
[M+HCOO]- 241.071761 161.9
[M+CH3COO]- 255.087411 178.4
[M+Na-2H]- 217.048226 145.3
[M]+ 196.07301142 141.9
[M]- 196.07410858 141.9
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.