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 187.5
[M+Na]+ 383.10339 200.5
[M-H]- 359.10689 192.4
[M+NH4]+ 378.14799 199.8
[M+K]+ 399.07733 193.8
[M+H-H2O]+ 343.11143 176.5
[M+HCOO]- 405.11237 198.1
[M+CH3COO]- 419.12802 197.0
[M+Na-2H]- 381.08884 192.0
[M]+ 360.11362 187.3
[M]- 360.11472 187.3
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