CID 3020703

8-methylnonyl phenylmethyl phthalate

Structural Information

Molecular Formula
C25H32O4
SMILES
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C25H32O4/c1-20(2)13-7-4-3-5-12-18-28-24(26)22-16-10-11-17-23(22)25(27)29-19-21-14-8-6-9-15-21/h6,8-11,14-17,20H,3-5,7,12-13,18-19H2,1-2H3
InChIKey
JEDQSFKWKKVGLW-UHFFFAOYSA-N
Compound name
2-O-benzyl 1-O-(8-methylnonyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

396.23007 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23735 202.0
[M+Na]+ 419.21929 204.1
[M-H]- 395.22279 206.8
[M+NH4]+ 414.26389 212.3
[M+K]+ 435.19323 200.5
[M+H-H2O]+ 379.22733 192.3
[M+HCOO]- 441.22827 220.7
[M+CH3COO]- 455.24392 223.4
[M+Na-2H]- 417.20474 199.7
[M]+ 396.22952 207.4
[M]- 396.23062 207.4
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