CID 113201

63450-27-1

Structural Information

Molecular Formula
C38H50O4
SMILES
CCCCCCCCCC1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3=CC=C(C=C3)CCCCCCCCC
InChI
InChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-18-31-22-26-35(27-23-31)41-37(39)33-20-17-21-34(30-33)38(40)42-36-28-24-32(25-29-36)19-16-14-12-10-8-6-4-2/h17,20-30H,3-16,18-19H2,1-2H3
InChIKey
DVPFDZGCFKKBDD-UHFFFAOYSA-N
Compound name
bis(4-nonylphenyl) benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

570.3709 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.37818 253.6
[M+Na]+ 593.36012 252.8
[M-H]- 569.36362 259.7
[M+NH4]+ 588.40472 256.3
[M+K]+ 609.33406 245.7
[M+H-H2O]+ 553.36816 240.3
[M+HCOO]- 615.36910 269.6
[M+CH3COO]- 629.38475 258.2
[M+Na-2H]- 591.34557 246.4
[M]+ 570.37035 261.5
[M]- 570.37145 261.5
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

patents stripe