CID 3419522

Ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate

Structural Information

Molecular Formula
C10H11NO2S2
SMILES
CCOC(=O)C1=C(SC(=C1C)C)N=C=S
InChI
InChI=1S/C10H11NO2S2/c1-4-13-10(12)8-6(2)7(3)15-9(8)11-5-14/h4H2,1-3H3
InChIKey
ONDWCCQQWAIQRH-UHFFFAOYSA-N
Compound name
ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

241.02312 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.03040 151.5
[M+Na]+ 264.01234 161.3
[M-H]- 240.01584 157.1
[M+NH4]+ 259.05694 172.5
[M+K]+ 279.98628 157.2
[M+H-H2O]+ 224.02038 145.9
[M+HCOO]- 286.02132 167.4
[M+CH3COO]- 300.03697 194.6
[M+Na-2H]- 261.99779 149.3
[M]+ 241.02257 157.7
[M]- 241.02367 157.7
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

patents stripe