CID 3008295

5-(1,2,4-triazol-1-ylsulfonyl)isoquinoline

Structural Information

Molecular Formula
C11H8N4O2S
SMILES
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)N3C=NC=N3
InChI
InChI=1S/C11H8N4O2S/c16-18(17,15-8-13-7-14-15)11-3-1-2-9-6-12-5-4-10(9)11/h1-8H
InChIKey
XYRQZHPAAYNGEI-UHFFFAOYSA-N
Compound name
5-(1,2,4-triazol-1-ylsulfonyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.0368 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.044076 155.9
[M+Na]+ 283.026018 168.8
[M-H]- 259.029524 159.8
[M+NH4]+ 278.070623 170.7
[M+K]+ 298.999958 163.6
[M+H-H2O]+ 243.034060 147.7
[M+HCOO]- 305.035001 172.3
[M+CH3COO]- 319.050651 168.5
[M+Na-2H]- 281.011466 163.4
[M]+ 260.03625142 160.5
[M]- 260.03734858 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.