CID 85602522

Methyl 4-ethynyl-3-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

174.06808 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07536 136.4
[M+Na]+ 197.05730 147.6
[M-H]- 173.06080 139.2
[M+NH4]+ 192.10190 154.9
[M+K]+ 213.03124 144.2
[M+H-H2O]+ 157.06534 125.2
[M+HCOO]- 219.06628 154.4
[M+CH3COO]- 233.08193 189.4
[M+Na-2H]- 195.04275 140.3
[M]+ 174.06753 133.1
[M]- 174.06863 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