CID 461478

2-propylbenzo[d]1,3,2-dithiazoline, 1-oxide

Structural Information

Molecular Formula
C9H11NOS2
SMILES
CCCN1SC2=CC=CC=C2S1=O
InChI
InChI=1S/C9H11NOS2/c1-2-7-10-12-8-5-3-4-6-9(8)13(10)11/h3-6H,2,7H2,1H3
InChIKey
DPEHBAVAXRKEGX-UHFFFAOYSA-N
Compound name
2-propyl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

213.02821 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.03549 141.0
[M+Na]+ 236.01743 151.8
[M-H]- 212.02093 144.7
[M+NH4]+ 231.06203 162.8
[M+K]+ 251.99137 147.6
[M+H-H2O]+ 196.02547 136.2
[M+HCOO]- 258.02641 153.4
[M+CH3COO]- 272.04206 154.4
[M+Na-2H]- 234.00288 142.3
[M]+ 213.02766 144.8
[M]- 213.02876 144.8
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