CID 77007

Butyl nonyl phthalate

Structural Information

Molecular Formula
C21H32O4
SMILES
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
InChI
InChI=1S/C21H32O4/c1-3-5-7-8-9-10-13-17-25-21(23)19-15-12-11-14-18(19)20(22)24-16-6-4-2/h11-12,14-15H,3-10,13,16-17H2,1-2H3
InChIKey
VDNXOMXXJXUGHQ-UHFFFAOYSA-N
Compound name
1-O-butyl 2-O-nonyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

348.23007 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.237346 189.8
[M+Na]+ 371.219288 192.9
[M-H]- 347.222794 191.6
[M+NH4]+ 366.263893 202.9
[M+K]+ 387.193228 190.0
[M+H-H2O]+ 331.227330 181.6
[M+HCOO]- 393.228271 209.6
[M+CH3COO]- 407.243921 215.0
[M+Na-2H]- 369.204736 188.3
[M]+ 348.22952142 197.3
[M]- 348.23061858 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe