CID 112997

63059-40-5

Structural Information

Molecular Formula

C₈H₈N₄O₃S

SMILES

CC1=C(C(=O)N2C(=N1)N=C(N2)SC)C(=O)O

InChI

InChI=1S/C8H8N4O3S/c1-3-4(6(14)15)5(13)12-7(9-3)10-8(11-12)16-2/h1-2H3,(H,14,15)(H,9,10,11)

InChIKey

VGBJZRYZAVXOPN-UHFFFAOYSA-N

Compound name

5-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 92
Patents: 240.03171 Da
Monoisotopic Mass: 0.7
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]+	241.038986	149.0
[M+Na]+	263.020928	162.4
[M-H]-	239.024434	147.8
[M+NH4]+	258.065533	164.2
[M+K]+	278.994868	157.6
[M+H-H2O]+	223.028970	142.8
[M+HCOO]-	285.029911	162.6
[M+CH3COO]-	299.045561	185.8
[M+Na-2H]-	261.006376	151.1
[M]+	240.03116142	154.1
[M]-	240.03225858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe