CID 84726517

1784373-94-9

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

29
Patents

230.9757 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.98298 145.2
[M+Na]+ 253.96492 156.7
[M-H]- 229.96842 148.1
[M+NH4]+ 249.00952 165.8
[M+K]+ 269.93886 151.5
[M+H-H2O]+ 213.97296 141.5
[M+HCOO]- 275.97390 156.4
[M+CH3COO]- 289.98955 180.0
[M+Na-2H]- 251.95037 149.2
[M]+ 230.97515 148.4
[M]- 230.97625 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