CID 79990890

1535415-75-8

Structural Information

Molecular Formula
C9H10F2O2S
SMILES
CCOC(=O)C(C1=C(C=CS1)C)(F)F
InChI
InChI=1S/C9H10F2O2S/c1-3-13-8(12)9(10,11)7-6(2)4-5-14-7/h4-5H,3H2,1-2H3
InChIKey
ZSRYAIHYRLKNGE-UHFFFAOYSA-N
Compound name
ethyl 2,2-difluoro-2-(3-methylthiophen-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.03696 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04424 144.2
[M+Na]+ 243.02618 153.2
[M-H]- 219.02968 145.9
[M+NH4]+ 238.07078 165.2
[M+K]+ 259.00012 151.1
[M+H-H2O]+ 203.03422 137.7
[M+HCOO]- 265.03516 160.2
[M+CH3COO]- 279.05081 185.4
[M+Na-2H]- 241.01163 144.7
[M]+ 220.03641 146.3
[M]- 220.03751 146.3
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.