CID 19769677

1378506-17-2

Structural Information

Molecular Formula

C₅H₄N₂O₂S

SMILES

C1=C(C=NC(=S)N1)C(=O)O

InChI

InChI=1S/C5H4N2O2S/c8-4(9)3-1-6-5(10)7-2-3/h1-2H,(H,8,9)(H,6,7,10)

InChIKey

LLWLRQFJIGKQLA-UHFFFAOYSA-N

Compound name

2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 155.99934 Da
Monoisotopic Mass: -0.4
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]+	157.00662	127.1
[M+Na]+	178.98856	136.7
[M-H]-	154.99206	126.1
[M+NH4]+	174.03316	144.6
[M+K]+	194.96250	132.8
[M+H-H2O]+	138.99660	121.2
[M+HCOO]-	200.99754	141.9
[M+CH3COO]-	215.01319	167.7
[M+Na-2H]-	176.97401	131.1
[M]+	155.99879	126.1
[M]-	155.99989	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe