CID 137963847

Isoquinoline-5-sulfonyl fluoride

Structural Information

Molecular Formula
C9H6FNO2S
SMILES
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)F
InChI
InChI=1S/C9H6FNO2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
InChIKey
CZRBGMSFTONFNE-UHFFFAOYSA-N
Compound name
isoquinoline-5-sulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.01033 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.017606 138.4
[M+Na]+ 233.999548 149.4
[M-H]- 210.003054 141.1
[M+NH4]+ 229.044153 157.6
[M+K]+ 249.973488 145.4
[M+H-H2O]+ 194.007590 131.6
[M+HCOO]- 256.008531 154.7
[M+CH3COO]- 270.024181 181.8
[M+Na-2H]- 231.984996 146.2
[M]+ 211.00978142 140.2
[M]- 211.01087858 140.2
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.