CID 79253

Cyclohexyl 2-isobutyl phthalate

Structural Information

Molecular Formula
C18H24O4
SMILES
CC(C)COC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2
InChI
InChI=1S/C18H24O4/c1-13(2)12-21-17(19)15-10-6-7-11-16(15)18(20)22-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3
InChIKey
ACVHLWLOORYJEE-UHFFFAOYSA-N
Compound name
2-O-cyclohexyl 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

304.16745 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.174726 173.0
[M+Na]+ 327.156668 175.3
[M-H]- 303.160174 178.1
[M+NH4]+ 322.201273 187.1
[M+K]+ 343.130608 173.8
[M+H-H2O]+ 287.164710 165.0
[M+HCOO]- 349.165651 189.9
[M+CH3COO]- 363.181301 204.0
[M+Na-2H]- 325.142116 171.7
[M]+ 304.16690142 171.9
[M]- 304.16799858 171.9
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