CID 3013120

Chembl535663

Structural Information

Molecular Formula
C20H26N6
SMILES
CN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NC)N)N
InChI
InChI=1S/C20H26N6/c1-23-19(21)15-3-7-17(8-4-15)25-11-13-26(14-12-25)18-9-5-16(6-10-18)20(22)24-2/h3-10H,11-14H2,1-2H3,(H2,21,23)(H2,22,24)
InChIKey
OGRCWLUJCGXAOS-UHFFFAOYSA-N
Compound name
N'-methyl-4-[4-[4-(N'-methylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

350.2219 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.22918 186.4
[M+Na]+ 373.21112 189.1
[M-H]- 349.21462 194.1
[M+NH4]+ 368.25572 195.7
[M+K]+ 389.18506 184.3
[M+H-H2O]+ 333.21916 174.5
[M+HCOO]- 395.22010 207.4
[M+CH3COO]- 409.23575 228.6
[M+Na-2H]- 371.19657 187.7
[M]+ 350.22135 179.3
[M]- 350.22245 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe