CID 445905

2,3-anhydro-quinic acid

Structural Information

Molecular Formula
C7H10O5
SMILES
C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O
InChI
InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1
InChIKey
VTEDVYGIJPLVFF-XAHCXIQSSA-N
Compound name
(1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13
Patents

174.05283 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.060106 133.8
[M+Na]+ 197.042048 140.8
[M-H]- 173.045554 132.4
[M+NH4]+ 192.086653 153.2
[M+K]+ 213.015988 139.1
[M+H-H2O]+ 157.050090 130.4
[M+HCOO]- 219.051031 150.2
[M+CH3COO]- 233.066681 168.4
[M+Na-2H]- 195.027496 137.9
[M]+ 174.05228142 129.8
[M]- 174.05337858 129.8
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

patents stripe