CID 449021

N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

Structural Information

Molecular Formula
C20H20ClN3S
SMILES
C1=CC(=CC(=C1)Cl)CNCCC2=CC=C(C=C2)N=C(C3=CC=CS3)N
InChI
InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
InChIKey
ZZVGLDBDDYESAB-UHFFFAOYSA-N
Compound name
N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]thiophene-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1233
Patents

369.10666 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11394 187.7
[M+Na]+ 392.09588 194.1
[M-H]- 368.09938 198.0
[M+NH4]+ 387.14048 202.5
[M+K]+ 408.06982 186.1
[M+H-H2O]+ 352.10392 179.3
[M+HCOO]- 414.10486 205.6
[M+CH3COO]- 428.12051 197.9
[M+Na-2H]- 390.08133 187.9
[M]+ 369.10611 190.1
[M]- 369.10721 190.1
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