CID 7015413

Ethyl 2,4,6-triisopropylbenzoate

Structural Information

Molecular Formula
C18H28O2
SMILES
CCOC(=O)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C18H28O2/c1-8-20-18(19)17-15(12(4)5)9-14(11(2)3)10-16(17)13(6)7/h9-13H,8H2,1-7H3
InChIKey
SNMLXTDVQDHSKS-UHFFFAOYSA-N
Compound name
ethyl 2,4,6-tri(propan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

276.20892 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 168.9
[M+Na]+ 299.19814 180.0
[M+NH4]+ 294.24274 175.8
[M+K]+ 315.17208 174.6
[M-H]- 275.20164 170.1
[M+Na-2H]- 297.18359 172.3
[M]+ 276.20837 170.8
[M]- 276.20947 170.8
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

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