CID 91718008

Adipic acid, isohexyl methyl ester

Structural Information

Molecular Formula
C13H24O4
SMILES
CC(C)CCCOC(=O)CCCCC(=O)OC
InChI
InChI=1S/C13H24O4/c1-11(2)7-6-10-17-13(15)9-5-4-8-12(14)16-3/h11H,4-10H2,1-3H3
InChIKey
GXGRIRSCONHUFK-UHFFFAOYSA-N
Compound name
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.16747 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.174746 161.0
[M+Na]+ 267.156688 165.4
[M-H]- 243.160194 160.3
[M+NH4]+ 262.201293 178.5
[M+K]+ 283.130628 165.4
[M+H-H2O]+ 227.164730 155.2
[M+HCOO]- 289.165671 181.0
[M+CH3COO]- 303.181321 195.5
[M+Na-2H]- 265.142136 160.7
[M]+ 244.16692142 167.3
[M]- 244.16801858 167.3
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.