CID 81009

6521-30-8

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)CCOC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,9,13H,7-8H2,1-2H3
InChIKey
KSHVDKDQYBNSAN-UHFFFAOYSA-N
Compound name
3-methylbutyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

97
Patents

208.10994 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.7
[M+Na]+ 231.09916 153.1
[M-H]- 207.10266 148.9
[M+NH4]+ 226.14376 165.0
[M+K]+ 247.07310 151.6
[M+H-H2O]+ 191.10720 140.9
[M+HCOO]- 253.10814 167.7
[M+CH3COO]- 267.12379 185.1
[M+Na-2H]- 229.08461 149.7
[M]+ 208.10939 148.5
[M]- 208.11049 148.5
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