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

19
Patents

212.99182 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.999096 143.8
[M+Na]+ 235.981038 153.8
[M-H]- 211.984544 149.5
[M+NH4]+ 231.025643 165.7
[M+K]+ 251.954978 150.2
[M+H-H2O]+ 195.989080 138.3
[M+HCOO]- 257.990021 160.4
[M+CH3COO]- 272.005671 187.6
[M+Na-2H]- 233.966486 143.1
[M]+ 212.99127142 149.0
[M]- 212.99236858 149.0
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