CID 58945679

3-ethynyl-4-methylbenzoic acid

Structural Information

Molecular Formula
C10H8O2
SMILES
CC1=C(C=C(C=C1)C(=O)O)C#C
InChI
InChI=1S/C10H8O2/c1-3-8-6-9(10(11)12)5-4-7(8)2/h1,4-6H,2H3,(H,11,12)
InChIKey
FXLGXUBFIWFPJA-UHFFFAOYSA-N
Compound name
3-ethynyl-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

160.05243 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05971 131.8
[M+Na]+ 183.04165 144.4
[M+NH4]+ 178.08625 136.4
[M+K]+ 199.01559 135.9
[M-H]- 159.04515 125.2
[M+Na-2H]- 181.02710 135.1
[M]+ 160.05188 130.9
[M]- 160.05298 130.9
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

patents stripe