CID 11718210

Schembl6279617

Structural Information

Molecular Formula
C18H13ClN6OS
SMILES
C1=CC=C(C(=C1)NC(=O)CSC2=NN=NN2C3=CC=CC4=C3C=CN=C4)Cl
InChI
InChI=1S/C18H13ClN6OS/c19-14-5-1-2-6-15(14)21-17(26)11-27-18-22-23-24-25(18)16-7-3-4-12-10-20-9-8-13(12)16/h1-10H,11H2,(H,21,26)
InChIKey
KGISSDFJSWJBHS-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-(1-isoquinolin-5-yltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

396.056 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06328 186.7
[M+Na]+ 419.04522 198.4
[M-H]- 395.04872 192.0
[M+NH4]+ 414.08982 195.0
[M+K]+ 435.01916 189.7
[M+H-H2O]+ 379.05326 176.1
[M+HCOO]- 441.05420 197.3
[M+CH3COO]- 455.06985 196.2
[M+Na-2H]- 417.03067 190.8
[M]+ 396.05545 192.8
[M]- 396.05655 192.8
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

patents stripe