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

106
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 134.0
[M+Na]+ 183.04165 145.1
[M-H]- 159.04515 135.7
[M+NH4]+ 178.08625 152.3
[M+K]+ 199.01559 141.1
[M+H-H2O]+ 143.04969 123.2
[M+HCOO]- 205.05063 150.9
[M+CH3COO]- 219.06628 185.0
[M+Na-2H]- 181.02710 137.7
[M]+ 160.05188 128.7
[M]- 160.05298 128.7
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