CID 71306162

2-chloro-4-ethynyl-benzoic acid methyl ester

Structural Information

Molecular Formula
C10H7ClO2
SMILES
COC(=O)C1=C(C=C(C=C1)C#C)Cl
InChI
InChI=1S/C10H7ClO2/c1-3-7-4-5-8(9(11)6-7)10(12)13-2/h1,4-6H,2H3
InChIKey
GFTHRHCWMLNTGN-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4-ethynylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

194.01346 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02074 134.3
[M+Na]+ 217.00268 148.1
[M+NH4]+ 212.04728 139.4
[M+K]+ 232.97662 138.7
[M-H]- 193.00618 128.3
[M+Na-2H]- 214.98813 138.4
[M]+ 194.01291 134.0
[M]- 194.01401 134.0
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