CID 13610450

6-phenylhex-5-ynoic acid

Structural Information

Molecular Formula
C12H12O2
SMILES
C1=CC=C(C=C1)C#CCCCC(=O)O
InChI
InChI=1S/C12H12O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,6,10H2,(H,13,14)
InChIKey
FUHLKHRPVQPCIW-UHFFFAOYSA-N
Compound name
6-phenylhex-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

188.08372 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 144.5
[M+Na]+ 211.07294 153.4
[M-H]- 187.07644 145.1
[M+NH4]+ 206.11754 161.3
[M+K]+ 227.04688 148.6
[M+H-H2O]+ 171.08098 132.8
[M+HCOO]- 233.08192 160.8
[M+CH3COO]- 247.09757 187.1
[M+Na-2H]- 209.05839 148.3
[M]+ 188.08317 139.0
[M]- 188.08427 139.0
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