CID 134389

83983-74-8

Structural Information

Molecular Formula
C20H20ClN5
SMILES
CN(C)CCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
InChI
InChI=1S/C20H20ClN5/c1-25(2)11-10-18-23-24-19-13-22-20(14-6-4-3-5-7-14)16-12-15(21)8-9-17(16)26(18)19/h3-9,12H,10-11,13H2,1-2H3
InChIKey
QWEJEQQJNBKACP-UHFFFAOYSA-N
Compound name
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

13
Patents

365.14072 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.14800 187.8
[M+Na]+ 388.12994 198.4
[M-H]- 364.13344 193.7
[M+NH4]+ 383.17454 199.7
[M+K]+ 404.10388 194.9
[M+H-H2O]+ 348.13798 175.5
[M+HCOO]- 410.13892 201.8
[M+CH3COO]- 424.15457 197.6
[M+Na-2H]- 386.11539 191.6
[M]+ 365.14017 190.2
[M]- 365.14127 190.2
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

patents stripe