CID 3041409

54028-85-2

Structural Information

Molecular Formula
C15H13ClN4S
SMILES
CC1CNC2=C(C=C(C=C2)Cl)N3C1=NN=C3C4=CC=CS4
InChI
InChI=1S/C15H13ClN4S/c1-9-8-17-11-5-4-10(16)7-12(11)20-14(9)18-19-15(20)13-3-2-6-21-13/h2-7,9,17H,8H2,1H3
InChIKey
KOHPHQCLTLKOPZ-UHFFFAOYSA-N
Compound name
9-chloro-4-methyl-1-thiophen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.05493 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06221 169.3
[M+Na]+ 339.04415 182.9
[M+NH4]+ 334.08875 177.6
[M+K]+ 355.01809 177.5
[M-H]- 315.04765 172.1
[M+Na-2H]- 337.02960 175.1
[M]+ 316.05438 172.9
[M]- 316.05548 172.9
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.