CID 3041408

5,6-dihydro-9-chloro-4-methyl-1-(2-naphthalenyl)-4h-s-triazolo(4,3-a)(1,5)benzodiazepine

Structural Information

Molecular Formula
C21H17ClN4
SMILES
CC1CNC2=C(C=C(C=C2)Cl)N3C1=NN=C3C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C21H17ClN4/c1-13-12-23-18-9-8-17(22)11-19(18)26-20(13)24-25-21(26)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,13,23H,12H2,1H3
InChIKey
WKENAQGTHFKQGP-UHFFFAOYSA-N
Compound name
9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.11417 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12145 186.6
[M+Na]+ 383.10339 203.4
[M+NH4]+ 378.14799 195.0
[M+K]+ 399.07733 195.9
[M-H]- 359.10689 191.0
[M+Na-2H]- 381.08884 193.9
[M]+ 360.11362 190.9
[M]- 360.11472 190.9
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

patents stripe