CID 3040654

Brn 1246444

Structural Information

Molecular Formula
C10H11NO2S
SMILES
CN(C)C(=S)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C10H11NO2S/c1-11(2)10(14)7-3-4-8-9(5-7)13-6-12-8/h3-5H,6H2,1-2H3
InChIKey
AADYEFPKZQWOIT-UHFFFAOYSA-N
Compound name
N,N-dimethyl-1,3-benzodioxole-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.05106 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05834 144.6
[M+Na]+ 232.04028 152.8
[M-H]- 208.04378 152.2
[M+NH4]+ 227.08488 164.9
[M+K]+ 248.01422 153.7
[M+H-H2O]+ 192.04832 139.6
[M+HCOO]- 254.04926 162.4
[M+CH3COO]- 268.06491 188.8
[M+Na-2H]- 230.02573 148.6
[M]+ 209.05051 148.9
[M]- 209.05161 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.