CID 12585367

75841-19-9

Structural Information

Molecular Formula

C₈H₇N₃O₃

SMILES

C1=CN2C=NN(C(=O)C2=C1)CC(=O)O

InChI

InChI=1S/C8H7N3O3/c12-7(13)4-11-8(14)6-2-1-3-10(6)5-9-11/h1-3,5H,4H2,(H,12,13)

InChIKey

QFOOTSYBQQIBQK-UHFFFAOYSA-N

Compound name

2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 193.04874 Da
Monoisotopic Mass: 0.0
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]+	194.056016	135.9
[M+Na]+	216.037958	147.7
[M-H]-	192.041464	136.4
[M+NH4]+	211.082563	153.8
[M+K]+	232.011898	144.7
[M+H-H2O]+	176.046000	128.7
[M+HCOO]-	238.046941	157.5
[M+CH3COO]-	252.062591	178.9
[M+Na-2H]-	214.023406	143.1
[M]+	193.04819142	139.2
[M]-	193.04928858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe