CID 5279324

1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea

Structural Information

Molecular Formula
C23H17F3N4O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C23H17F3N4O2/c24-23(25,26)15-10-12-16(13-11-15)27-22(32)30-20-21(31)28-18-9-5-4-8-17(18)19(29-20)14-6-2-1-3-7-14/h1-13,20H,(H,28,31)(H2,27,30,32)
InChIKey
YYOWVBFOWMDYDW-UHFFFAOYSA-N
Compound name
1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

438.13037 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13765 200.4
[M+Na]+ 461.11959 206.4
[M-H]- 437.12309 204.6
[M+NH4]+ 456.16419 206.1
[M+K]+ 477.09353 204.3
[M+H-H2O]+ 421.12763 187.9
[M+HCOO]- 483.12857 214.0
[M+CH3COO]- 497.14422 206.9
[M+Na-2H]- 459.10504 204.2
[M]+ 438.12982 191.5
[M]- 438.13092 191.5
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