CID 337415

77615-74-8

Structural Information

Molecular Formula
C20H23N3S
SMILES
CCN(CC)C1=NC2=CC=CC=C2N(C(=C1)SC)C3=CC=CC=C3
InChI
InChI=1S/C20H23N3S/c1-4-22(5-2)19-15-20(24-3)23(16-11-7-6-8-12-16)18-14-10-9-13-17(18)21-19/h6-15H,4-5H2,1-3H3
InChIKey
BKYBINYSIWWYGU-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-methylsulfanyl-1-phenyl-1,5-benzodiazepin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.16125 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.16853 181.6
[M+Na]+ 360.15047 188.0
[M-H]- 336.15397 188.7
[M+NH4]+ 355.19507 194.0
[M+K]+ 376.12441 187.4
[M+H-H2O]+ 320.15851 172.5
[M+HCOO]- 382.15945 197.1
[M+CH3COO]- 396.17510 191.3
[M+Na-2H]- 358.13592 184.0
[M]+ 337.16070 182.9
[M]- 337.16180 182.9
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.