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 143.8
[M+Na]+ 235.98104 153.8
[M-H]- 211.98454 149.5
[M+NH4]+ 231.02564 165.7
[M+K]+ 251.95498 150.2
[M+H-H2O]+ 195.98908 138.3
[M+HCOO]- 257.99002 160.4
[M+CH3COO]- 272.00567 187.6
[M+Na-2H]- 233.96649 143.1
[M]+ 212.99127 149.0
[M]- 212.99237 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