CID 6481052

(1z)-1-[3-(cyclohepten-1-yl)-6-methoxy-1,3-benzothiazol-2-ylidene]pentan-2-one

Structural Information

Molecular Formula

C₂₀H₂₅NO₂S

SMILES

CCCC(=O)/C=C\1/N(C2=C(S1)C=C(C=C2)OC)C3=CCCCCC3

InChI

InChI=1S/C20H25NO2S/c1-3-8-16(22)13-20-21(15-9-6-4-5-7-10-15)18-12-11-17(23-2)14-19(18)24-20/h9,11-14H,3-8,10H2,1-2H3/b20-13-

InChIKey

XWIGIPKNZZAGRQ-MOSHPQCFSA-N

Compound name

(1Z)-1-[3-(cyclohepten-1-yl)-6-methoxy-1,3-benzothiazol-2-ylidene]pentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 343.1606 Da
Monoisotopic Mass: 5.2
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]+	344.167876	183.8
[M+Na]+	366.149818	187.5
[M-H]-	342.153324	190.1
[M+NH4]+	361.194423	198.1
[M+K]+	382.123758	186.5
[M+H-H2O]+	326.157860	177.0
[M+HCOO]-	388.158801	195.6
[M+CH3COO]-	402.174451	210.8
[M+Na-2H]-	364.135266	179.9
[M]+	343.16005142	181.8
[M]-	343.16114858	181.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.