CID 3073964

6h-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepin-5-amine, 8-chloro-n,n-dimethyl-1,6-diphenyl-

Structural Information

Molecular Formula
C24H20ClN5
SMILES
CN(C)C1=CC2=NN=C(N2C3=C(N1C4=CC=CC=C4)C=C(C=C3)Cl)C5=CC=CC=C5
InChI
InChI=1S/C24H20ClN5/c1-28(2)23-16-22-26-27-24(17-9-5-3-6-10-17)30(22)20-14-13-18(25)15-21(20)29(23)19-11-7-4-8-12-19/h3-16H,1-2H3
InChIKey
LPVQFTNSKKTJHK-UHFFFAOYSA-N
Compound name
8-chloro-N,N-dimethyl-1,6-diphenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.14072 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14800 202.8
[M+Na]+ 436.12994 213.9
[M-H]- 412.13344 211.8
[M+NH4]+ 431.17454 212.5
[M+K]+ 452.10388 209.2
[M+H-H2O]+ 396.13798 189.6
[M+HCOO]- 458.13892 216.5
[M+CH3COO]- 472.15457 211.9
[M+Na-2H]- 434.11539 205.8
[M]+ 413.14017 204.5
[M]- 413.14127 204.5
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.