CID 53759518

Glycerine trimellitate

Structural Information

Molecular Formula
C12H12O8
SMILES
C1=CC(=C(C=C1C(=O)O)C(=O)OCC(CO)O)C(=O)O
InChI
InChI=1S/C12H12O8/c13-4-7(14)5-20-12(19)9-3-6(10(15)16)1-2-8(9)11(17)18/h1-3,7,13-14H,4-5H2,(H,15,16)(H,17,18)
InChIKey
DGWNNBXCBMRNDA-UHFFFAOYSA-N
Compound name
2-(2,3-dihydroxypropoxycarbonyl)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

284.05322 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06050 157.2
[M+Na]+ 307.04244 162.3
[M-H]- 283.04594 155.4
[M+NH4]+ 302.08704 169.5
[M+K]+ 323.01638 161.6
[M+H-H2O]+ 267.05048 151.2
[M+HCOO]- 329.05142 172.9
[M+CH3COO]- 343.06707 191.0
[M+Na-2H]- 305.02789 156.0
[M]+ 284.05267 158.3
[M]- 284.05377 158.3
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