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 192.7
[M+Na]+ 405.16972 199.3
[M-H]- 381.17322 198.2
[M+NH4]+ 400.21432 202.3
[M+K]+ 421.14366 199.7
[M+H-H2O]+ 365.17776 182.7
[M+HCOO]- 427.17870 209.2
[M+CH3COO]- 441.19435 225.9
[M+Na-2H]- 403.15517 195.7
[M]+ 382.17995 189.4
[M]- 382.18105 189.4
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