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]+ 191.087816 130.1
[M+Na]+ 213.069758 134.3
[M-H]- 189.073264 130.5
[M+NH4]+ 208.114363 149.3
[M+K]+ 229.043698 136.1
[M+H-H2O]+ 173.077800 124.8
[M+HCOO]- 235.078741 146.1
[M+CH3COO]- 249.094391 180.4
[M+Na-2H]- 211.055206 133.2
[M]+ 190.07999142 120.2
[M]- 190.08108858 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.