CID 62585723

1250142-90-5

Structural Information

Molecular Formula

C₁₁H₁₁ClN₄

SMILES

C1CN2C(=NN=C2C3=CC=C(C=C3)Cl)CN1

InChI

InChI=1S/C11H11ClN4/c12-9-3-1-8(2-4-9)11-15-14-10-7-13-5-6-16(10)11/h1-4,13H,5-7H2

InChIKey

YZFSAVBEAKTNOO-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 234.06723 Da
Monoisotopic Mass: 0.8
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]+	235.07451	151.1
[M+Na]+	257.05645	160.4
[M-H]-	233.05995	151.5
[M+NH4]+	252.10105	166.1
[M+K]+	273.03039	153.9
[M+H-H2O]+	217.06449	141.3
[M+HCOO]-	279.06543	162.4
[M+CH3COO]-	293.08108	161.7
[M+Na-2H]-	255.04190	156.1
[M]+	234.06668	148.5
[M]-	234.06778	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe