CID 2776126

2h-1,3-benzodioxole-5-carbothioamide

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C1OC2=C(O1)C=C(C=C2)C(=S)N
InChI
InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12)
InChIKey
YHXXBQMLJHUUJU-UHFFFAOYSA-N
Compound name
1,3-benzodioxole-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

181.01974 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 134.8
[M+Na]+ 204.00896 143.7
[M-H]- 180.01246 140.7
[M+NH4]+ 199.05356 155.2
[M+K]+ 219.98290 143.2
[M+H-H2O]+ 164.01700 130.3
[M+HCOO]- 226.01794 152.2
[M+CH3COO]- 240.03359 148.9
[M+Na-2H]- 201.99441 139.5
[M]+ 181.01919 136.3
[M]- 181.02029 136.3
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