CID 21118160

Monolauryl trimellitate

Structural Information

Molecular Formula
C21H30O6
SMILES
CCCCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C21H30O6/c1-2-3-4-5-6-7-8-9-10-11-14-27-21(26)17-13-12-16(19(22)23)15-18(17)20(24)25/h12-13,15H,2-11,14H2,1H3,(H,22,23)(H,24,25)
InChIKey
MQMMRCAORHXJCF-UHFFFAOYSA-N
Compound name
4-dodecoxycarbonylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

378.20422 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 192.9
[M+Na]+ 401.19344 200.2
[M+NH4]+ 396.23804 195.6
[M+K]+ 417.16738 195.8
[M-H]- 377.19694 190.3
[M+Na-2H]- 399.17889 192.7
[M]+ 378.20367 192.6
[M]- 378.20477 192.6
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