CID 137935810

2253644-44-7

Structural Information

Molecular Formula
C9H12F2O2
SMILES
C1CC/C(=C\C(=O)O)/C(CC1)(F)F
InChI
InChI=1S/C9H12F2O2/c10-9(11)5-3-1-2-4-7(9)6-8(12)13/h6H,1-5H2,(H,12,13)/b7-6+
InChIKey
HNRHLGVANFARPT-VOTSOKGWSA-N
Compound name
(2E)-2-(2,2-difluorocycloheptylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.08054 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.08782 130.1
[M+Na]+ 213.06976 134.3
[M-H]- 189.07326 130.5
[M+NH4]+ 208.11436 149.3
[M+K]+ 229.04370 136.1
[M+H-H2O]+ 173.07780 124.8
[M+HCOO]- 235.07874 146.1
[M+CH3COO]- 249.09439 180.4
[M+Na-2H]- 211.05521 133.2
[M]+ 190.07999 120.2
[M]- 190.08109 120.2
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.