CID 3020122

Bis(2-methylpropyl) 4-(dimethylamino)phthalate

Structural Information

Molecular Formula
C18H27NO4
SMILES
CC(C)COC(=O)C1=C(C=C(C=C1)N(C)C)C(=O)OCC(C)C
InChI
InChI=1S/C18H27NO4/c1-12(2)10-22-17(20)15-8-7-14(19(5)6)9-16(15)18(21)23-11-13(3)4/h7-9,12-13H,10-11H2,1-6H3
InChIKey
FKRSLRWHBAPVMF-UHFFFAOYSA-N
Compound name
bis(2-methylpropyl) 4-(dimethylamino)benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.194 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.201276 178.3
[M+Na]+ 344.183218 182.5
[M-H]- 320.186724 182.7
[M+NH4]+ 339.227823 193.0
[M+K]+ 360.157158 183.0
[M+H-H2O]+ 304.191260 170.9
[M+HCOO]- 366.192201 198.7
[M+CH3COO]- 380.207851 217.7
[M+Na-2H]- 342.168666 175.2
[M]+ 321.19345142 184.5
[M]- 321.19454858 184.5
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.