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

183
Patents

396.23007 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.237346 202.0
[M+Na]+ 419.219288 204.1
[M-H]- 395.222794 206.8
[M+NH4]+ 414.263893 212.3
[M+K]+ 435.193228 200.5
[M+H-H2O]+ 379.227330 192.3
[M+HCOO]- 441.228271 220.7
[M+CH3COO]- 455.243921 223.4
[M+Na-2H]- 417.204736 199.7
[M]+ 396.22952142 207.4
[M]- 396.23061858 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