CID 3058283

Urea, n-(1,1-dimethylethyl)-n(sup 1)-(5-(2-fluorophenyl)-2,3-dihydro-1-methyl-2-oxo-1h-1,4-benzodiazepin-7-yl)-

Structural Information

Molecular Formula
C21H23FN4O2
SMILES
CC(C)(C)NC(=O)NC1=CC2=C(C=C1)N(C(=O)CN=C2C3=CC=CC=C3F)C
InChI
InChI=1S/C21H23FN4O2/c1-21(2,3)25-20(28)24-13-9-10-17-15(11-13)19(23-12-18(27)26(17)4)14-7-5-6-8-16(14)22/h5-11H,12H2,1-4H3,(H2,24,25,28)
InChIKey
QSYQGCPZKJEXGY-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

382.1805 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.18778 191.4
[M+Na]+ 405.16972 200.8
[M+NH4]+ 400.21432 195.7
[M+K]+ 421.14366 196.3
[M-H]- 381.17322 193.0
[M+Na-2H]- 403.15517 196.2
[M]+ 382.17995 193.0
[M]- 382.18105 193.0
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