CID 9543390

4-fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

Structural Information

Molecular Formula
C7H7FO4
SMILES
C1=C[C@@]([C@H](C=C1F)O)(C(=O)O)O
InChI
InChI=1S/C7H7FO4/c8-4-1-2-7(12,6(10)11)5(9)3-4/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1
InChIKey
RYKXNMUZCDQGJN-CAHLUQPWSA-N
Compound name
(1R,6S)-4-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.03284 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.040116 130.8
[M+Na]+ 197.022058 139.5
[M-H]- 173.025564 129.9
[M+NH4]+ 192.066663 151.1
[M+K]+ 212.995998 137.4
[M+H-H2O]+ 157.030100 126.4
[M+HCOO]- 219.031041 149.1
[M+CH3COO]- 233.046691 170.8
[M+Na-2H]- 195.007506 135.7
[M]+ 174.03229142 127.4
[M]- 174.03338858 127.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.