CID 3086423

95823-41-9

Structural Information

Molecular Formula
C15H18O8
SMILES
CCC(CO)(CO)COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C15H18O8/c1-2-15(6-16,7-17)8-23-14(22)10-4-3-9(12(18)19)5-11(10)13(20)21/h3-5,16-17H,2,6-8H2,1H3,(H,18,19)(H,20,21)
InChIKey
KDIFDHMYISQIGQ-UHFFFAOYSA-N
Compound name
4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.10016 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10744 171.2
[M+Na]+ 349.08938 177.3
[M+NH4]+ 344.13398 172.8
[M+K]+ 365.06332 177.5
[M-H]- 325.09288 166.1
[M+Na-2H]- 347.07483 170.6
[M]+ 326.09961 169.9
[M]- 326.10071 169.9
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