CID 138039746

Methyl 2-isothiocyanato-4-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula
C13H9NO2S2
SMILES
COC(=O)C1=C(SC=C1C2=CC=CC=C2)N=C=S
InChI
InChI=1S/C13H9NO2S2/c1-16-13(15)11-10(7-18-12(11)14-8-17)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
RHBDUVGOXMWXIR-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanato-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.00748 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.014756 161.0
[M+Na]+ 297.996698 170.7
[M-H]- 274.000204 169.7
[M+NH4]+ 293.041303 180.3
[M+K]+ 313.970638 165.4
[M+H-H2O]+ 258.004740 154.5
[M+HCOO]- 320.005681 178.1
[M+CH3COO]- 334.021331 197.9
[M+Na-2H]- 295.982146 160.6
[M]+ 275.00693142 165.7
[M]- 275.00802858 165.7
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.