CID 155973031

Methyl4-chloro-2-ethynylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 137.4
[M+Na]+ 217.00268 149.9
[M-H]- 193.00618 140.3
[M+NH4]+ 212.04728 156.0
[M+K]+ 232.97662 144.7
[M+H-H2O]+ 177.01072 127.2
[M+HCOO]- 239.01166 151.7
[M+CH3COO]- 253.02731 190.2
[M+Na-2H]- 214.98813 141.4
[M]+ 194.01291 135.6
[M]- 194.01401 135.6
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

No patent data available for this compound.