CID 177546096

Bitertanol-tp2

Structural Information

Molecular Formula
C18H20O3
SMILES
CC(C)(C)C(C(=O)OC1=CC=C(C=C1)C2=CC=CC=C2)O
InChI
InChI=1S/C18H20O3/c1-18(2,3)16(19)17(20)21-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16,19H,1-3H3
InChIKey
OTOJAUCQGFQSDI-UHFFFAOYSA-N
Compound name
(4-phenylphenyl) 2-hydroxy-3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

284.14124 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 167.0
[M+Na]+ 307.13046 172.5
[M-H]- 283.13396 172.2
[M+NH4]+ 302.17506 181.9
[M+K]+ 323.10440 169.6
[M+H-H2O]+ 267.13850 159.9
[M+HCOO]- 329.13944 185.9
[M+CH3COO]- 343.15509 198.6
[M+Na-2H]- 305.11591 170.2
[M]+ 284.14069 167.8
[M]- 284.14179 167.8
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

No patent data available for this compound.