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 171.9
[M+Na]+ 339.04415 185.1
[M-H]- 315.04765 177.0
[M+NH4]+ 334.08875 187.6
[M+K]+ 355.01809 180.9
[M+H-H2O]+ 299.05219 163.2
[M+HCOO]- 361.05313 181.3
[M+CH3COO]- 375.06878 183.0
[M+Na-2H]- 337.02960 171.8
[M]+ 316.05438 173.7
[M]- 316.05548 173.7
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.