CID 3014548

4-phenylbut-3-ynoic acid

Structural Information

Molecular Formula
C10H8O2
SMILES
C1=CC=C(C=C1)C#CCC(=O)O
InChI
InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,11,12)
InChIKey
ADDXPYNQJQNEPZ-UHFFFAOYSA-N
Compound name
4-phenylbut-3-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

160.05243 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05971 135.0
[M+Na]+ 183.04165 146.9
[M+NH4]+ 178.08625 139.5
[M+K]+ 199.01559 137.8
[M-H]- 159.04515 128.2
[M+Na-2H]- 181.02710 138.5
[M]+ 160.05188 133.8
[M]- 160.05298 133.8
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