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]+ 261.04408 155.9
[M+Na]+ 283.02602 168.8
[M-H]- 259.02952 159.8
[M+NH4]+ 278.07062 170.7
[M+K]+ 298.99996 163.6
[M+H-H2O]+ 243.03406 147.7
[M+HCOO]- 305.03500 172.3
[M+CH3COO]- 319.05065 168.5
[M+Na-2H]- 281.01147 163.4
[M]+ 260.03625 160.5
[M]- 260.03735 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.