CID 91656

Bitertanol

Structural Information

Molecular Formula
C20H23N3O2
SMILES
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3
InChIKey
VGPIBGGRCVEHQZ-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

50
References

32724
Patents

337.17902 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.18630 181.6
[M+Na]+ 360.16824 186.8
[M-H]- 336.17174 186.1
[M+NH4]+ 355.21284 191.4
[M+K]+ 376.14218 182.4
[M+H-H2O]+ 320.17628 171.3
[M+HCOO]- 382.17722 197.3
[M+CH3COO]- 396.19287 207.9
[M+Na-2H]- 358.15369 183.8
[M]+ 337.17847 181.9
[M]- 337.17957 181.9
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