CID 3070048

Brn 4582629

Structural Information

Molecular Formula
C19H16Cl2N4S
SMILES
CCSCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C19H16Cl2N4S/c1-2-26-11-18-24-23-17-10-22-19(13-5-3-4-6-15(13)21)14-9-12(20)7-8-16(14)25(17)18/h3-9H,2,10-11H2,1H3
InChIKey
SPRQSAWXZFAUCZ-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-(ethylsulfanylmethyl)-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

402.04727 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.05455 190.5
[M+Na]+ 425.03649 203.8
[M-H]- 401.03999 194.7
[M+NH4]+ 420.08109 202.3
[M+K]+ 441.01043 199.1
[M+H-H2O]+ 385.04453 179.8
[M+HCOO]- 447.04547 194.2
[M+CH3COO]- 461.06112 199.8
[M+Na-2H]- 423.02194 190.8
[M]+ 402.04672 195.1
[M]- 402.04782 195.1
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.