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]+ 285.148516 167.0
[M+Na]+ 307.130458 172.5
[M-H]- 283.133964 172.2
[M+NH4]+ 302.175063 181.9
[M+K]+ 323.104398 169.6
[M+H-H2O]+ 267.138500 159.9
[M+HCOO]- 329.139441 185.9
[M+CH3COO]- 343.155091 198.6
[M+Na-2H]- 305.115906 170.2
[M]+ 284.14069142 167.8
[M]- 284.14178858 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.