CID 64534167

1341695-66-6

Structural Information

Molecular Formula
C10H6Cl2O2
SMILES
COC(=O)C#CC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C10H6Cl2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,1H3
InChIKey
IJHGABMFFRVDDA-UHFFFAOYSA-N
Compound name
methyl 3-(3,4-dichlorophenyl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.97449 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98177 142.9
[M+Na]+ 250.96371 156.1
[M-H]- 226.96721 145.3
[M+NH4]+ 246.00831 160.9
[M+K]+ 266.93765 149.3
[M+H-H2O]+ 210.97175 133.6
[M+HCOO]- 272.97269 152.8
[M+CH3COO]- 286.98834 193.2
[M+Na-2H]- 248.94916 146.3
[M]+ 227.97394 142.0
[M]- 227.97504 142.0
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

No patent data available for this compound.