CID 2302435

2-(chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

Structural Information

Molecular Formula
C8H6ClNO3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCl
InChI
InChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2
InChIKey
RFAHYFCQZDZXLP-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

126
Patents

230.9757 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.98298 140.9
[M+Na]+ 253.96492 154.2
[M-H]- 229.96842 145.5
[M+NH4]+ 249.00952 164.4
[M+K]+ 269.93886 149.7
[M+H-H2O]+ 213.97296 137.4
[M+HCOO]- 275.97390 155.2
[M+CH3COO]- 289.98955 183.0
[M+Na-2H]- 251.95037 145.4
[M]+ 230.97515 147.1
[M]- 230.97625 147.1
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