CID 44320980

1959-19-9

Structural Information

Molecular Formula
C20H20F3N3O
SMILES
CN(C)CCN1C(=O)CN=C(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C20H20F3N3O/c1-25(2)10-11-26-17-9-8-15(20(21,22)23)12-16(17)19(24-13-18(26)27)14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3
InChIKey
KWWRVBXFTUSDNT-UHFFFAOYSA-N
Compound name
1-[2-(dimethylamino)ethyl]-5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

375.15585 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16313 183.0
[M+Na]+ 398.14507 190.3
[M-H]- 374.14857 186.7
[M+NH4]+ 393.18967 193.4
[M+K]+ 414.11901 189.8
[M+H-H2O]+ 358.15311 171.4
[M+HCOO]- 420.15405 197.9
[M+CH3COO]- 434.16970 224.2
[M+Na-2H]- 396.13052 186.0
[M]+ 375.15530 178.7
[M]- 375.15640 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe