CID 86607

Sec-butyl 4-hydroxybenzoate

Structural Information

Molecular Formula
C11H14O3
SMILES
CCC(C)OC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C11H14O3/c1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h4-8,12H,3H2,1-2H3
InChIKey
ZUOTXZHOGPQFIU-UHFFFAOYSA-N
Compound name
butan-2-yl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

715
Patents

194.0943 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 142.0
[M+Na]+ 217.08352 148.8
[M-H]- 193.08702 144.4
[M+NH4]+ 212.12812 160.9
[M+K]+ 233.05746 147.5
[M+H-H2O]+ 177.09156 136.4
[M+HCOO]- 239.09250 163.3
[M+CH3COO]- 253.10815 182.1
[M+Na-2H]- 215.06897 145.5
[M]+ 194.09375 143.5
[M]- 194.09485 143.5
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