CID 154159823

Methyl 2-sulfanylpyrimidine-5-carboxylate

Structural Information

Molecular Formula

C₆H₆N₂O₂S

SMILES

COC(=O)C1=CNC(=S)N=C1

InChI

InChI=1S/C6H6N2O2S/c1-10-5(9)4-2-7-6(11)8-3-4/h2-3H,1H3,(H,7,8,11)

InChIKey

OLSWYHLAEHWMPW-UHFFFAOYSA-N

Compound name

methyl 2-sulfanylidene-1H-pyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 170.015 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.022276	131.0
[M+Na]+	193.004218	140.8
[M-H]-	169.007724	131.4
[M+NH4]+	188.048823	148.8
[M+K]+	208.978158	137.6
[M+H-H2O]+	153.012260	124.7
[M+HCOO]-	215.013201	147.1
[M+CH3COO]-	229.028851	172.5
[M+Na-2H]-	190.989666	135.0
[M]+	170.01445142	132.3
[M]-	170.01554858	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe