CID 475768

Sporovexin b

Structural Information

Molecular Formula
C12H14O6
SMILES
CC(C(COC1=CC=C(C=C1)C(=O)O)O)C(=O)O
InChI
InChI=1S/C12H14O6/c1-7(11(14)15)10(13)6-18-9-4-2-8(3-5-9)12(16)17/h2-5,7,10,13H,6H2,1H3,(H,14,15)(H,16,17)
InChIKey
ZWLHAEAWGFIHEL-UHFFFAOYSA-N
Compound name
4-(3-carboxy-2-hydroxybutoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.07904 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08632 154.2
[M+Na]+ 277.06826 158.9
[M-H]- 253.07176 153.5
[M+NH4]+ 272.11286 168.4
[M+K]+ 293.04220 158.0
[M+H-H2O]+ 237.07630 148.2
[M+HCOO]- 299.07724 170.9
[M+CH3COO]- 313.09289 188.5
[M+Na-2H]- 275.05371 153.8
[M]+ 254.07849 154.6
[M]- 254.07959 154.6
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.