CID 91859

56433-30-8

Structural Information

Molecular Formula

C₇H₇ClN₄O

SMILES

CC1=CC(=O)N2C(=N1)N=C(N2)CCl

InChI

InChI=1S/C7H7ClN4O/c1-4-2-6(13)12-7(9-4)10-5(3-8)11-12/h2H,3H2,1H3,(H,9,10,11)

InChIKey

NEPOAOTZOUSTMV-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 198.03084 Da
Monoisotopic Mass: 0.1
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]+	199.03812	137.1
[M+Na]+	221.02006	152.4
[M+NH4]+	216.06466	144.4
[M+K]+	236.99400	147.8
[M-H]-	197.02356	136.5
[M+Na-2H]-	219.00551	143.2
[M]+	198.03029	139.3
[M]-	198.03139	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe