CID 3058280

74859-41-9

Structural Information

Molecular Formula
C20H20BrFN4O3
SMILES
CC1C(=O)N(C2=C(C(=C(C=C2)NC(=O)NCCO)Br)C(=N1)C3=CC=CC=C3F)C
InChI
InChI=1S/C20H20BrFN4O3/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
UZFSGBHZBSTXLJ-UHFFFAOYSA-N
Compound name
1-[6-bromo-5-(2-fluorophenyl)-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

462.07028 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.07756 196.8
[M+Na]+ 485.05950 205.9
[M-H]- 461.06300 203.3
[M+NH4]+ 480.10410 206.5
[M+K]+ 501.03344 198.5
[M+H-H2O]+ 445.06754 192.0
[M+HCOO]- 507.06848 211.5
[M+CH3COO]- 521.08413 232.4
[M+Na-2H]- 483.04495 198.5
[M]+ 462.06973 211.4
[M]- 462.07083 211.4
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