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: 24
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	128.9
[M+Na]+	178.98856	140.7
[M+NH4]+	174.03316	135.9
[M+K]+	194.96250	134.4
[M-H]-	154.99206	128.2
[M+Na-2H]-	176.97401	133.7
[M]+	155.99879	130.6
[M]-	155.99989	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe