CID 111354

1(or 2)-(2-ethylhexyl) trimellitate

Structural Information

Molecular Formula
C17H22O6
SMILES
CCCCC(CC)COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C17H22O6/c1-3-5-6-11(4-2)10-23-17(22)13-8-7-12(15(18)19)9-14(13)16(20)21/h7-9,11H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
BPAVWKYYIPGEQX-UHFFFAOYSA-N
Compound name
4-(2-ethylhexoxycarbonyl)benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

322.14163 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14891 175.0
[M+Na]+ 345.13085 182.8
[M+NH4]+ 340.17545 178.3
[M+K]+ 361.10479 180.2
[M-H]- 321.13435 172.3
[M+Na-2H]- 343.11630 175.5
[M]+ 322.14108 174.7
[M]- 322.14218 174.7
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