CID 777944

Methyl 2-sulfanylidene-1,2-dihydropyridine-3-carboxylate

Structural Information

Molecular Formula
C7H7NO2S
SMILES
COC(=O)C1=CC=CNC1=S
InChI
InChI=1S/C7H7NO2S/c1-10-7(9)5-3-2-4-8-6(5)11/h2-4H,1H3,(H,8,11)
InChIKey
BQQXUGGTSVMBLL-UHFFFAOYSA-N
Compound name
methyl 2-sulfanylidene-1H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

132
Patents

169.01974 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 131.0
[M+Na]+ 192.00896 140.3
[M-H]- 168.01246 132.7
[M+NH4]+ 187.05356 150.2
[M+K]+ 207.98290 137.0
[M+H-H2O]+ 152.01700 125.3
[M+HCOO]- 214.01794 148.0
[M+CH3COO]- 228.03359 172.8
[M+Na-2H]- 189.99441 134.6
[M]+ 169.01919 132.2
[M]- 169.02029 132.2
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