CID 43348

60560-09-0

Structural Information

Molecular Formula

C₁₁H₁₄BrN₅

SMILES

CC(C)(C)N=C(NC#N)NC1=CC(=CN=C1)Br

InChI

InChI=1S/C11H14BrN5/c1-11(2,3)17-10(15-7-13)16-9-4-8(12)5-14-6-9/h4-6H,1-3H3,(H2,15,16,17)

InChIKey

IKQBUILEMPVYFM-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-3-yl)-2-tert-butyl-3-cyanoguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 295.04327 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]+	296.05055	160.1
[M+Na]+	318.03249	170.2
[M-H]-	294.03599	163.6
[M+NH4]+	313.07709	175.4
[M+K]+	334.00643	159.2
[M+H-H2O]+	278.04053	150.1
[M+HCOO]-	340.04147	180.1
[M+CH3COO]-	354.05712	215.7
[M+Na-2H]-	316.01794	166.8
[M]+	295.04272	170.1
[M]-	295.04382	170.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.