CID 14152665

Metobenzuron

Structural Information

Molecular Formula
C22H28N2O5
SMILES
CC1(CC(OC2=C1C=CC(=C2)OC3=CC=C(C=C3)NC(=O)N(C)OC)(C)OC)C
InChI
InChI=1S/C22H28N2O5/c1-21(2)14-22(3,26-5)29-19-13-17(11-12-18(19)21)28-16-9-7-15(8-10-16)23-20(25)24(4)27-6/h7-13H,14H2,1-6H3,(H,23,25)
InChIKey
BXKKQFGRMSOANI-UHFFFAOYSA-N
Compound name
1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12937
Patents

400.19983 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20711 195.0
[M+Na]+ 423.18905 201.1
[M-H]- 399.19255 204.3
[M+NH4]+ 418.23365 209.7
[M+K]+ 439.16299 201.9
[M+H-H2O]+ 383.19709 186.2
[M+HCOO]- 445.19803 215.0
[M+CH3COO]- 459.21368 231.1
[M+Na-2H]- 421.17450 199.8
[M]+ 400.19928 201.2
[M]- 400.20038 201.2
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