CID 461489

Chembl154351

Structural Information

Molecular Formula
C9H7NOS2
SMILES
C#CCN1SC2=CC=CC=C2S1=O
InChI
InChI=1S/C9H7NOS2/c1-2-7-10-12-8-5-3-4-6-9(8)13(10)11/h1,3-6H,7H2
InChIKey
FMBJPJZCVUMDRP-UHFFFAOYSA-N
Compound name
2-prop-2-ynyl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

208.9969 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.00418 148.7
[M+Na]+ 231.98612 162.4
[M-H]- 207.98962 151.8
[M+NH4]+ 227.03072 168.4
[M+K]+ 247.96006 156.6
[M+H-H2O]+ 191.99416 138.1
[M+HCOO]- 253.99510 156.2
[M+CH3COO]- 268.01075 160.4
[M+Na-2H]- 229.97157 148.9
[M]+ 208.99635 146.5
[M]- 208.99745 146.5
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