CID 3034551

13166-59-1

Structural Information

Molecular Formula

C₆H₇N₃O₂S

SMILES

CC1=C(NC(=S)N=C1N)C(=O)O

InChI

InChI=1S/C6H7N3O2S/c1-2-3(5(10)11)8-6(12)9-4(2)7/h1H3,(H,10,11)(H3,7,8,9,12)

InChIKey

KXANUQWRDRBGIC-UHFFFAOYSA-N

Compound name

4-amino-5-methyl-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 29
Patents: 185.0259 Da
Monoisotopic Mass: -0.6
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]+	186.03318	137.4
[M+Na]+	208.01512	148.0
[M+NH4]+	203.05972	143.4
[M+K]+	223.98906	142.6
[M-H]-	184.01862	136.7
[M+Na-2H]-	206.00057	140.7
[M]+	185.02535	138.8
[M]-	185.02645	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe