CID 135438601

38862-29-2

Structural Information

Molecular Formula

C₃H₃ClN₄O

SMILES

C1(=NC(=O)NC(=N1)Cl)N

InChI

InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)

InChIKey

GHCVXTFBVDVFGE-UHFFFAOYSA-N

Compound name

4-amino-6-chloro-1H-1,3,5-triazin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 1461
Patents: 145.99954 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]+	147.006816	123.6
[M+Na]+	168.988758	135.2
[M-H]-	144.992264	122.2
[M+NH4]+	164.033363	140.9
[M+K]+	184.962698	130.9
[M+H-H2O]+	128.996800	117.2
[M+HCOO]-	190.997741	140.7
[M+CH3COO]-	205.013391	170.5
[M+Na-2H]-	166.974206	131.8
[M]+	145.99899142	122.4
[M]-	146.00008858	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe