CID 14613668

Ethyl 2-isothiocyanatopyridine-3-carboxylate

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
CCOC(=O)C1=C(N=CC=C1)N=C=S
InChI
InChI=1S/C9H8N2O2S/c1-2-13-9(12)7-4-3-5-10-8(7)11-6-14/h3-5H,2H2,1H3
InChIKey
NGFKXYJJJIMWRR-UHFFFAOYSA-N
Compound name
ethyl 2-isothiocyanatopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.03065 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.037926 142.3
[M+Na]+ 231.019868 151.0
[M-H]- 207.023374 146.4
[M+NH4]+ 226.064473 160.9
[M+K]+ 246.993808 148.3
[M+H-H2O]+ 191.027910 135.2
[M+HCOO]- 253.028851 162.8
[M+CH3COO]- 267.044501 187.2
[M+Na-2H]- 229.005316 146.2
[M]+ 208.03010142 146.3
[M]- 208.03119858 146.3
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

No patent data available for this compound.