CID 2744915

Schembl2301967

Structural Information

Molecular Formula

C₁₉H₁₅ClN₂O₃S

SMILES

CC(=NOC(=O)C1=CC=CC=C1)C2=CSC(=N2)COC3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H15ClN2O3S/c1-13(22-25-19(23)14-5-3-2-4-6-14)17-12-26-18(21-17)11-24-16-9-7-15(20)8-10-16/h2-10,12H,11H2,1H3

InChIKey

HXSBYRWQSMGNBI-UHFFFAOYSA-N

Compound name

[1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethylideneamino] benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 386.0492 Da
Monoisotopic Mass: 5.1
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]+	387.056476	189.5
[M+Na]+	409.038418	197.4
[M-H]-	385.041924	199.7
[M+NH4]+	404.083023	202.9
[M+K]+	425.012358	192.0
[M+H-H2O]+	369.046460	180.8
[M+HCOO]-	431.047401	205.0
[M+CH3COO]-	445.063051	217.0
[M+Na-2H]-	407.023866	189.1
[M]+	386.04865142	197.0
[M]-	386.04974858	197.0

Literature stripe

literature stripe

Patent stripe

patents stripe