CID 3087696

Brn 4589647

Structural Information

Molecular Formula
C19H16Cl2N4OS
SMILES
COC1=C(C=C(C=C1)C2=NCC3=NN=C(N3C4=C2C=C(C=C4)Cl)CSC)Cl
InChI
InChI=1S/C19H16Cl2N4OS/c1-26-16-6-3-11(7-14(16)21)19-13-8-12(20)4-5-15(13)25-17(9-22-19)23-24-18(25)10-27-2/h3-8H,9-10H2,1-2H3
InChIKey
BBXXHKXXVFOSLK-UHFFFAOYSA-N
Compound name
8-chloro-6-(3-chloro-4-methoxyphenyl)-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

418.04218 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.04946 193.8
[M+Na]+ 441.03140 207.6
[M-H]- 417.03490 198.6
[M+NH4]+ 436.07600 205.2
[M+K]+ 457.00534 203.9
[M+H-H2O]+ 401.03944 183.4
[M+HCOO]- 463.04038 197.7
[M+CH3COO]- 477.05603 203.3
[M+Na-2H]- 439.01685 193.7
[M]+ 418.04163 200.2
[M]- 418.04273 200.2
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.