CID 3071029

Brn 4580033

Structural Information

Molecular Formula
C18H14BrClN4S
SMILES
CSCC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C18H14BrClN4S/c1-25-10-17-23-22-16-9-21-18(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)24(16)17/h2-8H,9-10H2,1H3
InChIKey
HJQROXVKAFMANQ-UHFFFAOYSA-N
Compound name
8-bromo-6-(2-chlorophenyl)-1-(methylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.9811 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.98838 181.0
[M+Na]+ 454.97032 196.8
[M-H]- 430.97382 189.1
[M+NH4]+ 450.01492 195.4
[M+K]+ 470.94426 186.3
[M+H-H2O]+ 414.97836 178.9
[M+HCOO]- 476.97930 188.9
[M+CH3COO]- 490.99495 193.3
[M+Na-2H]- 452.95577 184.7
[M]+ 431.98055 202.2
[M]- 431.98165 202.2
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.