CID 441088

Cis-2,3-dihydroxy-2,3-dihydro-p-cumate

Structural Information

Molecular Formula
C10H14O4
SMILES
CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)O
InChI
InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1
InChIKey
BUZNWVREDOAOGD-DTWKUNHWSA-N
Compound name
(5S,6R)-5,6-dihydroxy-4-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

198.0892 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09648 141.6
[M+Na]+ 221.07842 148.6
[M-H]- 197.08192 141.6
[M+NH4]+ 216.12302 159.2
[M+K]+ 237.05236 146.7
[M+H-H2O]+ 181.08646 136.9
[M+HCOO]- 243.08740 158.8
[M+CH3COO]- 257.10305 179.9
[M+Na-2H]- 219.06387 142.3
[M]+ 198.08865 139.8
[M]- 198.08975 139.8
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

patents stripe