CID 71307505

776297-69-9

Structural Information

Molecular Formula
C18H26O4
SMILES
CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C
InChI
InChI=1S/C18H26O4/c1-4-5-8-12-21-17(19)15-9-6-7-10-16(15)18(20)22-13-11-14(2)3/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3
InChIKey
MCXWUHMDAJQKBI-UHFFFAOYSA-N
Compound name
2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

46
Patents

306.1831 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.190376 175.9
[M+Na]+ 329.172318 180.1
[M-H]- 305.175824 178.4
[M+NH4]+ 324.216923 190.7
[M+K]+ 345.146258 178.5
[M+H-H2O]+ 289.180360 168.5
[M+HCOO]- 351.181301 195.7
[M+CH3COO]- 365.196951 207.0
[M+Na-2H]- 327.157766 174.9
[M]+ 306.18255142 181.8
[M]- 306.18364858 181.8
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