CID 13418759

2,5-dimethoxyphenyl heptafluorobutanoate

Structural Information

Molecular Formula
C12H9F7O4
SMILES
COC1=CC(=C(C=C1)OC)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F7O4/c1-21-6-3-4-7(22-2)8(5-6)23-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKey
RBWJBCMATQGXGQ-UHFFFAOYSA-N
Compound name
(2,5-dimethoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

350.0389 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.04618 167.5
[M+Na]+ 373.02812 177.0
[M-H]- 349.03162 162.8
[M+NH4]+ 368.07272 180.6
[M+K]+ 389.00206 174.9
[M+H-H2O]+ 333.03616 156.3
[M+HCOO]- 395.03710 178.8
[M+CH3COO]- 409.05275 210.4
[M+Na-2H]- 371.01357 170.4
[M]+ 350.03835 162.9
[M]- 350.03945 162.9
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.