CID 1032819

71368-68-8

Structural Information

Molecular Formula
C16H9BrCl2N4
SMILES
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)Br
InChI
InChI=1S/C16H9BrCl2N4/c17-16-22-21-14-8-20-15(10-3-1-2-4-12(10)19)11-7-9(18)5-6-13(11)23(14)16/h1-7H,8H2
InChIKey
HSICKRDGVHLSMM-UHFFFAOYSA-N
Compound name
1-bromo-8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

405.93875 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.94603 176.7
[M+Na]+ 428.92797 194.0
[M-H]- 404.93147 183.7
[M+NH4]+ 423.97257 191.6
[M+K]+ 444.90191 182.9
[M+H-H2O]+ 388.93601 172.8
[M+HCOO]- 450.93695 184.5
[M+CH3COO]- 464.95260 189.3
[M+Na-2H]- 426.91342 182.6
[M]+ 405.93820 195.8
[M]- 405.93930 195.8
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