CID 3054276

71079-39-5

Structural Information

Molecular Formula

C₁₇H₂₁N₇

SMILES

CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NN3C=NN=C3

InChI

InChI=1S/C17H21N7/c1-12-9-15(13-7-5-6-8-14(13)20-12)21-16(22-17(2,3)4)23-24-10-18-19-11-24/h5-11H,1-4H3,(H2,20,21,22,23)

InChIKey

FXPVOPGKLUIEOA-UHFFFAOYSA-N

Compound name

2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,2,4-triazol-4-yl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 323.18585 Da
Monoisotopic Mass: 2.2
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]+	324.193126	178.6
[M+Na]+	346.175068	186.6
[M-H]-	322.178574	183.3
[M+NH4]+	341.219673	190.2
[M+K]+	362.149008	181.6
[M+H-H2O]+	306.183110	167.8
[M+HCOO]-	368.184051	200.8
[M+CH3COO]-	382.199701	216.6
[M+Na-2H]-	344.160516	187.2
[M]+	323.18530142	180.3
[M]-	323.18639858	180.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.