CID 165652137

2792217-00-4

Structural Information

Molecular Formula
C7H5NO2S2
SMILES
COC(=O)C1=CC(=CS1)N=C=S
InChI
InChI=1S/C7H5NO2S2/c1-10-7(9)6-2-5(3-12-6)8-4-11/h2-3H,1H3
InChIKey
PDMWTKZSDIOVDL-UHFFFAOYSA-N
Compound name
methyl 4-isothiocyanatothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.97617 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.983446 140.4
[M+Na]+ 221.965388 150.0
[M-H]- 197.968894 145.9
[M+NH4]+ 217.009993 162.6
[M+K]+ 237.939328 146.7
[M+H-H2O]+ 181.973430 134.8
[M+HCOO]- 243.974371 157.4
[M+CH3COO]- 257.990021 183.5
[M+Na-2H]- 219.950836 140.6
[M]+ 198.97562142 144.8
[M]- 198.97671858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.