CID 3073955

6h-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-1-methyl-5-(methylthio)-6-phenyl-

Structural Information

Molecular Formula
C18H15ClN4S
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)N(C(=C2)SC)C4=CC=CC=C4
InChI
InChI=1S/C18H15ClN4S/c1-12-20-21-17-11-18(24-2)23(14-6-4-3-5-7-14)16-10-13(19)8-9-15(16)22(12)17/h3-11H,1-2H3
InChIKey
MPTRWTCLOASBBX-UHFFFAOYSA-N
Compound name
8-chloro-1-methyl-5-methylsulfanyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0706 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.07788 182.8
[M+Na]+ 377.05982 195.9
[M-H]- 353.06332 188.3
[M+NH4]+ 372.10442 195.9
[M+K]+ 393.03376 191.8
[M+H-H2O]+ 337.06786 173.0
[M+HCOO]- 399.06880 191.6
[M+CH3COO]- 413.08445 193.2
[M+Na-2H]- 375.04527 184.0
[M]+ 354.07005 186.4
[M]- 354.07115 186.4
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

No patent data available for this compound.