CID 3069431

84671-45-4

Structural Information

Molecular Formula
C23H20F3N3OS
SMILES
CN1C(CN=C(C2=CC=CC=C21)C3=CSC=C3)CNC(=O)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C23H20F3N3OS/c1-29-18(13-28-22(30)15-6-8-17(9-7-15)23(24,25)26)12-27-21(16-10-11-31-14-16)19-4-2-3-5-20(19)29/h2-11,14,18H,12-13H2,1H3,(H,28,30)
InChIKey
INTATWHIWBIZRK-UHFFFAOYSA-N
Compound name
N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

443.12793 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13521 201.6
[M+Na]+ 466.11715 208.3
[M-H]- 442.12065 207.2
[M+NH4]+ 461.16175 210.7
[M+K]+ 482.09109 205.6
[M+H-H2O]+ 426.12519 190.5
[M+HCOO]- 488.12613 211.6
[M+CH3COO]- 502.14178 208.9
[M+Na-2H]- 464.10260 200.0
[M]+ 443.12738 197.4
[M]- 443.12848 197.4
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