CID 3087697

Brn 4590495

Structural Information

Molecular Formula
C20H19ClN4O2S
SMILES
COC1=C(C=C(C=C1)C2=NCC3=NN=C(N3C4=C2C=C(C=C4)Cl)CSC)OC
InChI
InChI=1S/C20H19ClN4O2S/c1-26-16-7-4-12(8-17(16)27-2)20-14-9-13(21)5-6-15(14)25-18(10-22-20)23-24-19(25)11-28-3/h4-9H,10-11H2,1-3H3
InChIKey
HLGKYSNIPGJMBD-UHFFFAOYSA-N
Compound name
8-chloro-6-(3,4-dimethoxyphenyl)-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

414.09174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09902 197.4
[M+Na]+ 437.08096 209.7
[M-H]- 413.08446 203.0
[M+NH4]+ 432.12556 208.2
[M+K]+ 453.05490 206.9
[M+H-H2O]+ 397.08900 187.3
[M+HCOO]- 459.08994 205.8
[M+CH3COO]- 473.10559 206.9
[M+Na-2H]- 435.06641 197.5
[M]+ 414.09119 204.5
[M]- 414.09229 204.5
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.