CID 22125950

Methyl 4-ethynyl-2-methylbenzoate

Structural Information

Molecular Formula
C11H10O2
SMILES
CC1=C(C=CC(=C1)C#C)C(=O)OC
InChI
InChI=1S/C11H10O2/c1-4-9-5-6-10(8(2)7-9)11(12)13-3/h1,5-7H,2-3H3
InChIKey
GDVIKCGHJKZADO-UHFFFAOYSA-N
Compound name
methyl 4-ethynyl-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

174.06808 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.075356 136.4
[M+Na]+ 197.057298 147.6
[M-H]- 173.060804 139.2
[M+NH4]+ 192.101903 154.9
[M+K]+ 213.031238 144.2
[M+H-H2O]+ 157.065340 125.2
[M+HCOO]- 219.066281 154.4
[M+CH3COO]- 233.081931 189.4
[M+Na-2H]- 195.042746 140.3
[M]+ 174.06753142 133.1
[M]- 174.06862858 133.1
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