CID 3034464

Bis(methylcyclohexyl) phthalate

Structural Information

Molecular Formula
C22H30O4
SMILES
CC1(CCCCC1)OC(=O)C2=CC=CC=C2C(=O)OC3(CCCCC3)C
InChI
InChI=1S/C22H30O4/c1-21(13-7-3-8-14-21)25-19(23)17-11-5-6-12-18(17)20(24)26-22(2)15-9-4-10-16-22/h5-6,11-12H,3-4,7-10,13-16H2,1-2H3
InChIKey
LBKFHGHXATXEBY-UHFFFAOYSA-N
Compound name
bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

462
Patents

358.21442 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 189.8
[M+Na]+ 381.20364 190.8
[M-H]- 357.20714 197.1
[M+NH4]+ 376.24824 204.9
[M+K]+ 397.17758 188.7
[M+H-H2O]+ 341.21168 181.1
[M+HCOO]- 403.21262 203.2
[M+CH3COO]- 417.22827 211.4
[M+Na-2H]- 379.18909 189.1
[M]+ 358.21387 184.3
[M]- 358.21497 184.3
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