CID 825796

Methyl 3-(2-chlorophenyl)prop-2-ynoate

Structural Information

Molecular Formula
C10H7ClO2
SMILES
COC(=O)C#CC1=CC=CC=C1Cl
InChI
InChI=1S/C10H7ClO2/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-5H,1H3
InChIKey
ZFZAZEWQSDUUER-UHFFFAOYSA-N
Compound name
methyl 3-(2-chlorophenyl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

194.01346 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.020736 139.0
[M+Na]+ 217.002678 150.9
[M-H]- 193.006184 141.6
[M+NH4]+ 212.047283 157.5
[M+K]+ 232.976618 145.5
[M+H-H2O]+ 177.010720 128.6
[M+HCOO]- 239.011661 153.3
[M+CH3COO]- 253.027311 187.9
[M+Na-2H]- 214.988126 143.5
[M]+ 194.01291142 136.7
[M]- 194.01400858 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe