CID 2778009

2-[(3-hydroxyphenyl)methyl]butanoic acid

Structural Information

Molecular Formula
C11H14O3
SMILES
CCC(CC1=CC(=CC=C1)O)C(=O)O
InChI
InChI=1S/C11H14O3/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-5,7,9,12H,2,6H2,1H3,(H,13,14)
InChIKey
APDIHWXZDGCAGL-UHFFFAOYSA-N
Compound name
2-[(3-hydroxyphenyl)methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

194.0943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.101576 142.6
[M+Na]+ 217.083518 148.8
[M-H]- 193.087024 143.5
[M+NH4]+ 212.128123 160.6
[M+K]+ 233.057458 146.6
[M+H-H2O]+ 177.091560 137.1
[M+HCOO]- 239.092501 162.3
[M+CH3COO]- 253.108151 180.2
[M+Na-2H]- 215.068966 145.5
[M]+ 194.09375142 142.2
[M]- 194.09484858 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe