CID 3058278

74859-37-3

Structural Information

Molecular Formula
C20H20BrClN4O3
SMILES
CC1C(=O)N(C2=C(C(=C(C=C2)NC(=O)NCCO)Br)C(=N1)C3=CC=CC=C3Cl)C
InChI
InChI=1S/C20H20BrClN4O3/c1-11-19(28)26(2)15-8-7-14(25-20(29)23-9-10-27)17(21)16(15)18(24-11)12-5-3-4-6-13(12)22/h3-8,11,27H,9-10H2,1-2H3,(H2,23,25,29)
InChIKey
YZJUIBJVSMRPRX-UHFFFAOYSA-N
Compound name
1-[6-bromo-5-(2-chlorophenyl)-1,3-dimethyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(2-hydroxyethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

478.04074 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.04802 199.0
[M+Na]+ 501.02996 209.7
[M-H]- 477.03346 206.4
[M+NH4]+ 496.07456 209.2
[M+K]+ 517.00390 201.4
[M+H-H2O]+ 461.03800 195.1
[M+HCOO]- 523.03894 210.7
[M+CH3COO]- 537.05459 233.1
[M+Na-2H]- 499.01541 201.1
[M]+ 478.04019 216.5
[M]- 478.04129 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe