CID 135408788

5429-13-0

Structural Information

Molecular Formula

C₁₂H₁₂ClN₅O

SMILES

CC1=CC(=O)NC(=N1)/N=C(\N)/NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)

InChIKey

NBQWRVCOQQZQCH-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 277.07303 Da
Monoisotopic Mass: 1.2
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]+	278.08031	160.2
[M+Na]+	300.06225	173.1
[M+NH4]+	295.10685	166.8
[M+K]+	316.03619	166.7
[M-H]-	276.06575	164.2
[M+Na-2H]-	298.04770	168.3
[M]+	277.07248	163.2
[M]-	277.07358	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe