CID 14603109

Methyl 4-(4-hydroxybutyl)benzoate

Structural Information

Molecular Formula
C12H16O3
SMILES
COC(=O)C1=CC=C(C=C1)CCCCO
InChI
InChI=1S/C12H16O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h5-8,13H,2-4,9H2,1H3
InChIKey
KVKWRSNRAXOBFC-UHFFFAOYSA-N
Compound name
methyl 4-(4-hydroxybutyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

208.10994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.6
[M+Na]+ 231.09916 153.3
[M-H]- 207.10266 148.7
[M+NH4]+ 226.14376 165.0
[M+K]+ 247.07310 151.2
[M+H-H2O]+ 191.10720 140.6
[M+HCOO]- 253.10814 168.6
[M+CH3COO]- 267.12379 184.2
[M+Na-2H]- 229.08461 150.8
[M]+ 208.10939 149.1
[M]- 208.11049 149.1
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