CID 6424476

91485-83-5

Structural Information

Molecular Formula
C17H24O4
SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C17H24O4/c1-3-4-5-6-7-10-13-21-17(19)15-12-9-8-11-14(15)16(18)20-2/h8-9,11-12H,3-7,10,13H2,1-2H3
InChIKey
SJMMDRTYFFDPBJ-UHFFFAOYSA-N
Compound name
1-O-methyl 2-O-octyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

292.16745 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 171.2
[M+Na]+ 315.15667 176.1
[M-H]- 291.16017 173.9
[M+NH4]+ 310.20127 186.7
[M+K]+ 331.13061 174.2
[M+H-H2O]+ 275.16471 163.9
[M+HCOO]- 337.16565 192.4
[M+CH3COO]- 351.18130 203.2
[M+Na-2H]- 313.14212 172.0
[M]+ 292.16690 177.4
[M]- 292.16800 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe