CID 1500066

Brn 5818258

Structural Information

Molecular Formula

C₇H₇N₅O₂S

SMILES

C1=C(N=C(N2C1=NC=N2)SCC(=O)O)N

InChI

InChI=1S/C7H7N5O2S/c8-4-1-5-9-3-10-12(5)7(11-4)15-2-6(13)14/h1,3H,2,8H2,(H,13,14)

InChIKey

WGBGGHBHQYNSOG-UHFFFAOYSA-N

Compound name

2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 225.03204 Da
Monoisotopic Mass: 0.2
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]+	226.03932	145.0
[M+Na]+	248.02126	156.1
[M+NH4]+	243.06586	150.9
[M+K]+	263.99520	152.1
[M-H]-	224.02476	143.9
[M+Na-2H]-	246.00671	148.8
[M]+	225.03149	146.3
[M]-	225.03259	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe