CID 1032815

Brn 4727735

Structural Information

Molecular Formula
C23H17Cl2N5S
SMILES
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CSCC5=CN=CC=C5
InChI
InChI=1S/C23H17Cl2N5S/c24-16-7-8-20-18(10-16)23(17-5-1-2-6-19(17)25)27-12-21-28-29-22(30(20)21)14-31-13-15-4-3-9-26-11-15/h1-11H,12-14H2
InChIKey
HHLMQYBZCDVUDQ-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-(pyridin-3-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

465.05817 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.06545 206.8
[M+Na]+ 488.04739 220.1
[M-H]- 464.05089 212.4
[M+NH4]+ 483.09199 214.4
[M+K]+ 504.02133 214.2
[M+H-H2O]+ 448.05543 193.7
[M+HCOO]- 510.05637 209.3
[M+CH3COO]- 524.07202 214.5
[M+Na-2H]- 486.03284 207.2
[M]+ 465.05762 210.8
[M]- 465.05872 210.8
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