CID 3008297

5-isoquinolinesulfonamide, n-propyl-

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2
InChI
InChI=1S/C12H14N2O2S/c1-2-7-14-17(15,16)12-5-3-4-10-9-13-8-6-11(10)12/h3-6,8-9,14H,2,7H2,1H3
InChIKey
TZHLVQFMSKGBJA-UHFFFAOYSA-N
Compound name
N-propylisoquinoline-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

250.0776 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 153.0
[M+Na]+ 273.06682 161.6
[M-H]- 249.07032 156.3
[M+NH4]+ 268.11142 170.3
[M+K]+ 289.04076 157.3
[M+H-H2O]+ 233.07486 146.2
[M+HCOO]- 295.07580 170.3
[M+CH3COO]- 309.09145 193.0
[M+Na-2H]- 271.05227 160.6
[M]+ 250.07705 156.2
[M]- 250.07815 156.2
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

patents stripe