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]+ 276.01476 161.0
[M+Na]+ 297.99670 170.7
[M-H]- 274.00020 169.7
[M+NH4]+ 293.04130 180.3
[M+K]+ 313.97064 165.4
[M+H-H2O]+ 258.00474 154.5
[M+HCOO]- 320.00568 178.1
[M+CH3COO]- 334.02133 197.9
[M+Na-2H]- 295.98215 160.6
[M]+ 275.00693 165.7
[M]- 275.00803 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.