CID 36426

Butoxyethyl butyl phthalate

Structural Information

Molecular Formula
C18H26O5
SMILES
CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
InChI
InChI=1S/C18H26O5/c1-3-5-11-21-13-14-23-18(20)16-10-8-7-9-15(16)17(19)22-12-6-4-2/h7-10H,3-6,11-14H2,1-2H3
InChIKey
SAZHSGVMQSGJTQ-UHFFFAOYSA-N
Compound name
2-O-(2-butoxyethyl) 1-O-butyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

322.178 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.185276 178.6
[M+Na]+ 345.167218 182.9
[M-H]- 321.170724 181.0
[M+NH4]+ 340.211823 192.7
[M+K]+ 361.141158 181.4
[M+H-H2O]+ 305.175260 170.8
[M+HCOO]- 367.176201 199.7
[M+CH3COO]- 381.191851 208.2
[M+Na-2H]- 343.152666 178.9
[M]+ 322.17745142 186.6
[M]- 322.17854858 186.6
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