CID 494224

65482-47-5

Structural Information

Molecular Formula
C13H12ClN3S
SMILES
CSC1=NC2=C(C=CC(=C2)Cl)C3=C1C=NCCN3
InChI
InChI=1S/C13H12ClN3S/c1-18-13-10-7-15-4-5-16-12(10)9-3-2-8(14)6-11(9)17-13/h2-3,6-7,16H,4-5H2,1H3
InChIKey
YYESKUBJYNVBHN-UHFFFAOYSA-N
Compound name
9-chloro-6-methylsulfanyl-2,3-dihydro-1H-[1,4]diazepino[6,5-c]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.04404 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05132 156.8
[M+Na]+ 300.03326 167.1
[M-H]- 276.03676 158.1
[M+NH4]+ 295.07786 171.5
[M+K]+ 316.00720 164.2
[M+H-H2O]+ 260.04130 149.2
[M+HCOO]- 322.04224 163.6
[M+CH3COO]- 336.05789 167.2
[M+Na-2H]- 298.01871 161.9
[M]+ 277.04349 156.1
[M]- 277.04459 156.1
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.