CID 13131455

3-(hydroxymethyl)benzaldehyde

Structural Information

Molecular Formula
C8H8O2
SMILES
C1=CC(=CC(=C1)C=O)CO
InChI
InChI=1S/C8H8O2/c9-5-7-2-1-3-8(4-7)6-10/h1-5,10H,6H2
InChIKey
CDNQOMJEQKBLBN-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

431
Patents

136.05243 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.05971 124.2
[M+Na]+ 159.04165 132.9
[M-H]- 135.04515 127.0
[M+NH4]+ 154.08625 145.6
[M+K]+ 175.01559 130.8
[M+H-H2O]+ 119.04969 119.3
[M+HCOO]- 181.05063 148.3
[M+CH3COO]- 195.06628 169.9
[M+Na-2H]- 157.02710 131.9
[M]+ 136.05188 124.5
[M]- 136.05298 124.5
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