CID 491938

193345-40-3

Structural Information

Molecular Formula

C₁₈H₁₈N₄OS

SMILES

C1=CC=C(C=C1)CNCC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N

InChI

InChI=1S/C18H18N4OS/c19-18-22-16(12-24-18)14-6-8-15(9-7-14)21-17(23)11-20-10-13-4-2-1-3-5-13/h1-9,12,20H,10-11H2,(H2,19,22)(H,21,23)

InChIKey

PIQPBQRXKPNMMS-UHFFFAOYSA-N

Compound name

N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-(benzylamino)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 338.12012 Da
Monoisotopic Mass: 2.5
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]+	339.12740	175.8
[M+Na]+	361.10934	181.7
[M-H]-	337.11284	184.0
[M+NH4]+	356.15394	188.9
[M+K]+	377.08328	175.4
[M+H-H2O]+	321.11738	166.5
[M+HCOO]-	383.11832	196.6
[M+CH3COO]-	397.13397	186.0
[M+Na-2H]-	359.09479	177.8
[M]+	338.11957	175.3
[M]-	338.12067	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe