CID 18071374

1-oxo-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride

Structural Information

Molecular Formula
C9H8ClNO3S
SMILES
C1CNC(=O)C2=C1C=CC(=C2)S(=O)(=O)Cl
InChI
InChI=1S/C9H8ClNO3S/c10-15(13,14)7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChIKey
AAKHUSHVJIHFLT-UHFFFAOYSA-N
Compound name
1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

244.99135 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.99863 146.3
[M+Na]+ 267.98057 156.2
[M-H]- 243.98407 148.5
[M+NH4]+ 263.02517 164.3
[M+K]+ 283.95451 150.8
[M+H-H2O]+ 227.98861 141.9
[M+HCOO]- 289.98955 155.0
[M+CH3COO]- 304.00520 183.6
[M+Na-2H]- 265.96602 151.6
[M]+ 244.99080 147.6
[M]- 244.99190 147.6
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