CID 3

(5s,6s)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

Structural Information

Molecular Formula
C7H8O4
SMILES
C1=CC(C(C(=C1)C(=O)O)O)O
InChI
InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)
InChIKey
INCSWYKICIYAHB-UHFFFAOYSA-N
Compound name
5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

199
Patents

156.04225 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.049526 128.6
[M+Na]+ 179.031468 136.2
[M-H]- 155.034974 128.7
[M+NH4]+ 174.076073 147.6
[M+K]+ 195.005408 134.3
[M+H-H2O]+ 139.039510 124.0
[M+HCOO]- 201.040451 147.9
[M+CH3COO]- 215.056101 168.5
[M+Na-2H]- 177.016916 132.7
[M]+ 156.04170142 125.9
[M]- 156.04279858 125.9
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