CID 22833370

42925-80-4

Structural Information

Molecular Formula
C18H26O4
SMILES
CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)CC
InChI
InChI=1S/C18H26O4/c1-5-13(3)11-21-17(19)15-9-7-8-10-16(15)18(20)22-12-14(4)6-2/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKey
MZLKGKRQKLIVBS-UHFFFAOYSA-N
Compound name
bis(2-methylbutyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

306.1831 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.190376 175.5
[M+Na]+ 329.172318 179.5
[M-H]- 305.175824 178.2
[M+NH4]+ 324.216923 190.3
[M+K]+ 345.146258 178.5
[M+H-H2O]+ 289.180360 168.4
[M+HCOO]- 351.181301 194.4
[M+CH3COO]- 365.196951 207.9
[M+Na-2H]- 327.157766 173.4
[M]+ 306.18255142 180.8
[M]- 306.18364858 180.8
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