CID 165779319

Tert-butyl 3-(2-hydroxyphenyl)prop-2-ynoate

Structural Information

Molecular Formula
C13H14O3
SMILES
CC(C)(C)OC(=O)C#CC1=CC=CC=C1O
InChI
InChI=1S/C13H14O3/c1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14/h4-7,14H,1-3H3
InChIKey
GRIKEFOGMJJPFC-UHFFFAOYSA-N
Compound name
tert-butyl 3-(2-hydroxyphenyl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 153.8
[M+Na]+ 241.08352 163.3
[M-H]- 217.08702 155.0
[M+NH4]+ 236.12812 170.0
[M+K]+ 257.05746 159.7
[M+H-H2O]+ 201.09156 142.6
[M+HCOO]- 263.09250 168.5
[M+CH3COO]- 277.10815 191.8
[M+Na-2H]- 239.06897 156.9
[M]+ 218.09375 149.6
[M]- 218.09485 149.6
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

No patent data available for this compound.