CID 37599

36985-47-4

Structural Information

Molecular Formula
C18H16F3N3O
SMILES
CN(C)C1=NC2=C(C=C(C=C2)C(F)(F)F)N(C(=O)C1)C3=CC=CC=C3
InChI
InChI=1S/C18H16F3N3O/c1-23(2)16-11-17(25)24(13-6-4-3-5-7-13)15-10-12(18(19,20)21)8-9-14(15)22-16/h3-10H,11H2,1-2H3
InChIKey
JPKQTZQKHUBTAW-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-1-phenyl-8-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.12454 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.13182 174.2
[M+Na]+ 370.11376 182.5
[M-H]- 346.11726 178.4
[M+NH4]+ 365.15836 185.9
[M+K]+ 386.08770 182.5
[M+H-H2O]+ 330.12180 163.1
[M+HCOO]- 392.12274 189.9
[M+CH3COO]- 406.13839 218.1
[M+Na-2H]- 368.09921 178.3
[M]+ 347.12399 169.4
[M]- 347.12509 169.4
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

No patent data available for this compound.