CID 1032816

Brn 4606113

Structural Information

Molecular Formula
C22H16Cl2N4OS
SMILES
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CSCC5=CC=CO5
InChI
InChI=1S/C22H16Cl2N4OS/c23-14-7-8-19-17(10-14)22(16-5-1-2-6-18(16)24)25-11-20-26-27-21(28(19)20)13-30-12-15-4-3-9-29-15/h1-10H,11-13H2
InChIKey
OYJNAPTZGRVBQZ-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-(furan-2-ylmethylsulfanylmethyl)-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

454.04218 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.04946 205.4
[M+Na]+ 477.03140 220.0
[M-H]- 453.03490 214.2
[M+NH4]+ 472.07600 215.5
[M+K]+ 493.00534 216.0
[M+H-H2O]+ 437.03944 194.8
[M+HCOO]- 499.04038 211.0
[M+CH3COO]- 513.05603 215.0
[M+Na-2H]- 475.01685 203.9
[M]+ 454.04163 212.8
[M]- 454.04273 212.8
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

No patent data available for this compound.