CID 123593

113504-93-1

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1OC2=C(O1)C=C(C=C2)N=C=S
InChI
InChI=1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
InChIKey
UVVSPZKAEJHDCY-UHFFFAOYSA-N
Compound name
5-isothiocyanato-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

179.0041 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.01138 132.6
[M+Na]+ 201.99332 142.7
[M-H]- 177.99682 140.5
[M+NH4]+ 197.03792 154.2
[M+K]+ 217.96726 142.5
[M+H-H2O]+ 162.00136 127.9
[M+HCOO]- 224.00230 153.4
[M+CH3COO]- 238.01795 147.9
[M+Na-2H]- 199.97877 139.8
[M]+ 179.00355 136.7
[M]- 179.00465 136.7
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