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
2
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 170.0
[M+Na]+ 349.08938 174.4
[M-H]- 325.09288 167.9
[M+NH4]+ 344.13398 180.8
[M+K]+ 365.06332 173.1
[M+H-H2O]+ 309.09742 164.1
[M+HCOO]- 371.09836 184.1
[M+CH3COO]- 385.11401 199.2
[M+Na-2H]- 347.07483 169.8
[M]+ 326.09961 172.4
[M]- 326.10071 172.4
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