CID 54757519

3-(4-ethynylphenyl)propanoic acid

Structural Information

Molecular Formula
C11H10O2
SMILES
C#CC1=CC=C(C=C1)CCC(=O)O
InChI
InChI=1S/C11H10O2/c1-2-9-3-5-10(6-4-9)7-8-11(12)13/h1,3-6H,7-8H2,(H,12,13)
InChIKey
BSEGSZWCQJVFRK-UHFFFAOYSA-N
Compound name
3-(4-ethynylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

174.06808 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07536 139.0
[M+Na]+ 197.05730 148.9
[M-H]- 173.06080 140.1
[M+NH4]+ 192.10190 156.5
[M+K]+ 213.03124 144.5
[M+H-H2O]+ 157.06534 127.7
[M+HCOO]- 219.06628 155.6
[M+CH3COO]- 233.08193 186.6
[M+Na-2H]- 195.04275 142.8
[M]+ 174.06753 133.7
[M]- 174.06863 133.7
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