CID 461488

Chembl154349

Structural Information

Molecular Formula
C9H9NOS2
SMILES
C=CCN1SC2=CC=CC=C2S1=O
InChI
InChI=1S/C9H9NOS2/c1-2-7-10-12-8-5-3-4-6-9(8)13(10)11/h2-6H,1,7H2
InChIKey
WMBPWLZPWHTOLE-UHFFFAOYSA-N
Compound name
2-prop-2-enyl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

211.01256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01984 140.7
[M+Na]+ 234.00178 151.7
[M-H]- 210.00528 144.3
[M+NH4]+ 229.04638 162.4
[M+K]+ 249.97572 146.8
[M+H-H2O]+ 194.00982 135.9
[M+HCOO]- 256.01076 153.2
[M+CH3COO]- 270.02641 154.0
[M+Na-2H]- 231.98723 141.8
[M]+ 211.01201 143.7
[M]- 211.01311 143.7
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