CID 167715251

Methyl 5-ethynyl-2,3-difluorobenzoate

Structural Information

Molecular Formula
C10H6F2O2
SMILES
COC(=O)C1=C(C(=CC(=C1)C#C)F)F
InChI
InChI=1S/C10H6F2O2/c1-3-6-4-7(10(13)14-2)9(12)8(11)5-6/h1,4-5H,2H3
InChIKey
CGTNGAHPHZBVKJ-UHFFFAOYSA-N
Compound name
methyl 5-ethynyl-2,3-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.03358 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04086 133.4
[M+Na]+ 219.02280 145.5
[M-H]- 195.02630 134.0
[M+NH4]+ 214.06740 151.1
[M+K]+ 234.99674 141.9
[M+H-H2O]+ 179.03084 120.8
[M+HCOO]- 241.03178 149.8
[M+CH3COO]- 255.04743 192.7
[M+Na-2H]- 217.00825 136.2
[M]+ 196.03303 127.9
[M]- 196.03413 127.9
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.