CID 54539292

3-ethynyl-2-methylbenzoic acid

Structural Information

Molecular Formula
C10H8O2
SMILES
CC1=C(C=CC=C1C(=O)O)C#C
InChI
InChI=1S/C10H8O2/c1-3-8-5-4-6-9(7(8)2)10(11)12/h1,4-6H,2H3,(H,11,12)
InChIKey
ZBZLFLYQOWRDAF-UHFFFAOYSA-N
Compound name
3-ethynyl-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

160.05243 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.059706 134.0
[M+Na]+ 183.041648 145.1
[M-H]- 159.045154 135.7
[M+NH4]+ 178.086253 152.3
[M+K]+ 199.015588 141.1
[M+H-H2O]+ 143.049690 123.2
[M+HCOO]- 205.050631 150.9
[M+CH3COO]- 219.066281 185.0
[M+Na-2H]- 181.027096 137.7
[M]+ 160.05188142 128.7
[M]- 160.05297858 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