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

13
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 193.0
[M+Na]+ 401.19344 195.7
[M-H]- 377.19694 192.3
[M+NH4]+ 396.23804 203.2
[M+K]+ 417.16738 192.6
[M+H-H2O]+ 361.20148 185.3
[M+HCOO]- 423.20242 209.3
[M+CH3COO]- 437.21807 216.3
[M+Na-2H]- 399.17889 189.1
[M]+ 378.20367 198.8
[M]- 378.20477 198.8
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