CID 84726517

1-oxo-2,3-dihydro-1h-isoindole-5-sulfonyl chloride

Structural Information

Molecular Formula
C8H6ClNO3S
SMILES
C1C2=C(C=CC(=C2)S(=O)(=O)Cl)C(=O)N1
InChI
InChI=1S/C8H6ClNO3S/c9-14(12,13)6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
InChIKey
MJSPQTGFGDBXEV-UHFFFAOYSA-N
Compound name
1-oxo-2,3-dihydroisoindole-5-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

230.9757 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.982976 145.2
[M+Na]+ 253.964918 156.7
[M-H]- 229.968424 148.1
[M+NH4]+ 249.009523 165.8
[M+K]+ 269.938858 151.5
[M+H-H2O]+ 213.972960 141.5
[M+HCOO]- 275.973901 156.4
[M+CH3COO]- 289.989551 180.0
[M+Na-2H]- 251.950366 149.2
[M]+ 230.97515142 148.4
[M]- 230.97624858 148.4
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