CID 91719636

Vzelecnrddcqiq-uhfffaoysa-n

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OC(CC)CCCCC
InChI
InChI=1S/C22H34O4/c1-4-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18(6-3)14-10-8-5-2/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3
InChIKey
VZELECNRDDCQIQ-UHFFFAOYSA-N
Compound name
1-O-hexyl 2-O-octan-3-yl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.252976 194.5
[M+Na]+ 385.234918 197.0
[M-H]- 361.238424 196.2
[M+NH4]+ 380.279523 206.9
[M+K]+ 401.208858 194.4
[M+H-H2O]+ 345.242960 186.3
[M+HCOO]- 407.243901 212.9
[M+CH3COO]- 421.259551 218.8
[M+Na-2H]- 383.220366 191.3
[M]+ 362.24515142 201.8
[M]- 362.24624858 201.8
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

No patent data available for this compound.