CID 9869934

Jnj-10397049

Structural Information

Molecular Formula
C19H20Br2N2O3
SMILES
CC1(OC[C@@H]([C@@H](O1)C2=CC=CC=C2)NC(=O)NC3=C(C=C(C=C3)Br)Br)C
InChI
InChI=1S/C19H20Br2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
InChIKey
RBKIJGLHFFQHBE-IRXDYDNUSA-N
Compound name
1-(2,4-dibromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

34
Patents

481.98407 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.99135 190.4
[M+Na]+ 504.97329 196.5
[M-H]- 480.97679 201.5
[M+NH4]+ 500.01789 201.7
[M+K]+ 520.94723 183.4
[M+H-H2O]+ 464.98133 195.4
[M+HCOO]- 526.98227 202.2
[M+CH3COO]- 540.99792 231.7
[M+Na-2H]- 502.95874 194.0
[M]+ 481.98352 223.0
[M]- 481.98462 223.0
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