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]+ 195.020736 137.4
[M+Na]+ 217.002678 149.9
[M-H]- 193.006184 140.3
[M+NH4]+ 212.047283 156.0
[M+K]+ 232.976618 144.7
[M+H-H2O]+ 177.010720 127.2
[M+HCOO]- 239.011661 151.7
[M+CH3COO]- 253.027311 190.2
[M+Na-2H]- 214.988126 141.4
[M]+ 194.01291142 135.6
[M]- 194.01400858 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.