CID 165616600

4-(2-ethynylphenyl)butanoic acid

Structural Information

Molecular Formula
C12H12O2
SMILES
C#CC1=CC=CC=C1CCCC(=O)O
InChI
InChI=1S/C12H12O2/c1-2-10-6-3-4-7-11(10)8-5-9-12(13)14/h1,3-4,6-7H,5,8-9H2,(H,13,14)
InChIKey
ROEATKABAQFXDD-UHFFFAOYSA-N
Compound name
4-(2-ethynylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.08372 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 143.0
[M+Na]+ 211.07294 152.6
[M-H]- 187.07644 144.0
[M+NH4]+ 206.11754 160.0
[M+K]+ 227.04688 147.9
[M+H-H2O]+ 171.08098 131.6
[M+HCOO]- 233.08192 159.3
[M+CH3COO]- 247.09757 189.3
[M+Na-2H]- 209.05839 146.3
[M]+ 188.08317 138.0
[M]- 188.08427 138.0
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.