CID 2777569

Methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C8H7NO2S2
SMILES
CC1=CSC(=C1N=C=S)C(=O)OC
InChI
InChI=1S/C8H7NO2S2/c1-5-3-13-7(8(10)11-2)6(5)9-4-12/h3H,1-2H3
InChIKey
KPNVCXWHPJMBJP-UHFFFAOYSA-N
Compound name
methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

212.99182 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.99910 147.5
[M+Na]+ 235.98104 156.9
[M+NH4]+ 231.02564 155.7
[M+K]+ 251.95498 149.3
[M-H]- 211.98454 149.1
[M+Na-2H]- 233.96649 150.6
[M]+ 212.99127 150.0
[M]- 212.99237 150.0
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

patents stripe