CID 25150014

Tug-424

Structural Information

Molecular Formula
C18H16O2
SMILES
CC1=CC=CC=C1C#CC2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C18H16O2/c1-14-4-2-3-5-17(14)12-10-15-6-8-16(9-7-15)11-13-18(19)20/h2-9H,11,13H2,1H3,(H,19,20)
InChIKey
FODHWOBAQBTTFS-UHFFFAOYSA-N
Compound name
3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

138
Patents

264.11502 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12230 166.8
[M+Na]+ 287.10424 176.4
[M-H]- 263.10774 169.8
[M+NH4]+ 282.14884 180.8
[M+K]+ 303.07818 168.9
[M+H-H2O]+ 247.11228 153.7
[M+HCOO]- 309.11322 182.3
[M+CH3COO]- 323.12887 201.5
[M+Na-2H]- 285.08969 168.2
[M]+ 264.11447 161.2
[M]- 264.11557 161.2
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