CID 106581

Monotridecyl trimellitate

Structural Information

Molecular Formula
C22H32O6
SMILES
CCCCCCCCCCCCCOC(=O)C1=C(C=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C22H32O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-28-22(27)19-16-17(20(23)24)13-14-18(19)21(25)26/h13-14,16H,2-12,15H2,1H3,(H,23,24)(H,25,26)
InChIKey
RJTNLBWQIPNZIC-UHFFFAOYSA-N
Compound name
2-tridecoxycarbonylterephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3103
Patents

392.21988 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.22716 197.5
[M+Na]+ 415.20910 199.8
[M-H]- 391.21260 196.6
[M+NH4]+ 410.25370 207.1
[M+K]+ 431.18304 196.4
[M+H-H2O]+ 375.21714 189.6
[M+HCOO]- 437.21808 213.4
[M+CH3COO]- 451.23373 219.3
[M+Na-2H]- 413.19455 193.0
[M]+ 392.21933 203.6
[M]- 392.22043 203.6
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

patents stripe