CID 3050781

67026-92-0

Structural Information

Molecular Formula

C₁₃H₁₈N₄

SMILES

CCC(C)(C)N=C(NC#N)NC1=CC=CC=C1

InChI

InChI=1S/C13H18N4/c1-4-13(2,3)17-12(15-10-14)16-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,16,17)

InChIKey

CTIWEVBJBPCNSD-UHFFFAOYSA-N

Compound name

1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 230.15315 Da
Monoisotopic Mass: 3.1
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]+	231.16043	162.0
[M+Na]+	253.14237	170.6
[M+NH4]+	248.18697	165.8
[M+K]+	269.11631	161.3
[M-H]-	229.14587	157.6
[M+Na-2H]-	251.12782	165.2
[M]+	230.15260	160.9
[M]-	230.15370	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe