CID 3013122

N-cyclopropyl-4-[4-[4-(n-cyclopropylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine

Structural Information

Molecular Formula

SMILES

C1CC1N=C(C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)C(=NC5CC5)N)N

InChI

InChI=1S/C24H30N6/c25-23(27-19-5-6-19)17-1-9-21(10-2-17)29-13-15-30(16-14-29)22-11-3-18(4-12-22)24(26)28-20-7-8-20/h1-4,9-12,19-20H,5-8,13-16H2,(H2,25,27)(H2,26,28)

InChIKey

HFAJTRYEBUXLHN-UHFFFAOYSA-N

Compound name

N'-cyclopropyl-4-[4-[4-(N'-cyclopropylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 2
Patents: 402.2532 Da
Monoisotopic Mass: 2.7
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]+	403.26048	193.8
[M+Na]+	425.24242	196.2
[M-H]-	401.24592	205.1
[M+NH4]+	420.28702	191.5
[M+K]+	441.21636	191.0
[M+H-H2O]+	385.25046	185.1
[M+HCOO]-	447.25140	212.8
[M+CH3COO]-	461.26705	198.9
[M+Na-2H]-	423.22787	192.9
[M]+	402.25265	190.4
[M]-	402.25375	190.4

Literature stripe

Patent stripe