CID 95840

2-allyl-1,1-dioxo-1,2-benzothiazol-3-one; carbon monoxide; cobaltiocobalt

Structural Information

Molecular Formula
C10H9NO3S
SMILES
C=CCN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C10H9NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h2-6H,1,7H2
InChIKey
PCEMJUSXPJQKDP-UHFFFAOYSA-N
Compound name
1,1-dioxo-2-prop-2-enyl-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

223.03032 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03760 142.7
[M+Na]+ 246.01954 154.8
[M-H]- 222.02304 147.0
[M+NH4]+ 241.06414 165.6
[M+K]+ 261.99348 150.8
[M+H-H2O]+ 206.02758 138.1
[M+HCOO]- 268.02852 161.1
[M+CH3COO]- 282.04417 184.4
[M+Na-2H]- 244.00499 146.6
[M]+ 223.02977 147.2
[M]- 223.03087 147.2
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