CID 57697

Pemirolast

Structural Information

Molecular Formula

C₁₀H₈N₆O

SMILES

CC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3

InChI

InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)

InChIKey

HIANJWSAHKJQTH-UHFFFAOYSA-N

Compound name

9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 69
References: 8922
Patents: 228.07596 Da
Monoisotopic Mass: -0.3
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]+	229.08324	150.9
[M+Na]+	251.06518	164.4
[M-H]-	227.06868	150.9
[M+NH4]+	246.10978	163.1
[M+K]+	267.03912	157.9
[M+H-H2O]+	211.07322	140.7
[M+HCOO]-	273.07416	169.1
[M+CH3COO]-	287.08981	162.7
[M+Na-2H]-	249.05063	159.0
[M]+	228.07541	152.6
[M]-	228.07651	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe