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

82
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 174.4
[M+Na]+ 345.13085 178.7
[M-H]- 321.13435 174.7
[M+NH4]+ 340.17545 187.0
[M+K]+ 361.10479 177.1
[M+H-H2O]+ 305.13889 167.7
[M+HCOO]- 367.13983 191.2
[M+CH3COO]- 381.15548 205.5
[M+Na-2H]- 343.11630 171.4
[M]+ 322.14108 178.2
[M]- 322.14218 178.2
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