CID 688000

Nsc293555

Structural Information

Molecular Formula
C10H13NO2S
SMILES
CCOC(=O)C1=C(C=C(NC1=S)C)C
InChI
InChI=1S/C10H13NO2S/c1-4-13-10(12)8-6(2)5-7(3)11-9(8)14/h5H,4H2,1-3H3,(H,11,14)
InChIKey
YIWHZWNZHBVKFF-UHFFFAOYSA-N
Compound name
ethyl 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

211.0667 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 143.0
[M+Na]+ 234.05592 152.7
[M-H]- 210.05942 144.9
[M+NH4]+ 229.10052 161.1
[M+K]+ 250.02986 148.7
[M+H-H2O]+ 194.06396 137.2
[M+HCOO]- 256.06490 158.9
[M+CH3COO]- 270.08055 184.2
[M+Na-2H]- 232.04137 143.8
[M]+ 211.06615 146.0
[M]- 211.06725 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe