CID 21043473

6-chloro-4h,7h-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Structural Information

Molecular Formula

C₅H₃ClN₄O

SMILES

C1=C(C(=O)N2C(=N1)N=CN2)Cl

InChI

InChI=1S/C5H3ClN4O/c6-3-1-7-5-8-2-9-10(5)4(3)11/h1-2H,(H,7,8,9)

InChIKey

RTBFJLXECSQGAW-UHFFFAOYSA-N

Compound name

6-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 169.99954 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]+	171.00682	127.9
[M+Na]+	192.98876	141.8
[M-H]-	168.99226	126.8
[M+NH4]+	188.03336	146.3
[M+K]+	208.96270	136.8
[M+H-H2O]+	152.99680	120.5
[M+HCOO]-	214.99774	144.6
[M+CH3COO]-	229.01339	141.8
[M+Na-2H]-	190.97421	137.0
[M]+	169.99899	130.7
[M]-	170.00009	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe