CID 44123367

3-chlorobenzoate-cis-3,4-diol

Structural Information

Molecular Formula
C7H7ClO4
SMILES
C1=CC(=C[C@]([C@H]1O)(O)Cl)C(=O)O
InChI
InChI=1S/C7H7ClO4/c8-7(12)3-4(6(10)11)1-2-5(7)9/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1
InChIKey
XEMKTGYOKZODKM-CAHLUQPWSA-N
Compound name
(3S,4S)-3-chloro-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

190.00328 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.01056 132.1
[M+Na]+ 212.99250 141.6
[M-H]- 188.99600 132.6
[M+NH4]+ 208.03710 152.8
[M+K]+ 228.96644 138.0
[M+H-H2O]+ 173.00054 129.9
[M+HCOO]- 235.00148 147.1
[M+CH3COO]- 249.01713 172.0
[M+Na-2H]- 210.97795 137.5
[M]+ 190.00273 132.0
[M]- 190.00383 132.0
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.