CID 6779

Butyl cyclohexyl phthalate

Structural Information

Molecular Formula
C18H24O4
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2
InChI
InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3
InChIKey
BHKLONWXRPJNAE-UHFFFAOYSA-N
Compound name
1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1132
Patents

304.16745 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.174726 173.3
[M+Na]+ 327.156668 175.8
[M-H]- 303.160174 178.3
[M+NH4]+ 322.201273 187.4
[M+K]+ 343.130608 173.7
[M+H-H2O]+ 287.164710 165.1
[M+HCOO]- 349.165651 191.2
[M+CH3COO]- 363.181301 203.1
[M+Na-2H]- 325.142116 173.1
[M]+ 304.16690142 172.7
[M]- 304.16799858 172.7
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