CID 117412

13861-37-5

Structural Information

Molecular Formula

C₁₂H₁₃NOS

SMILES

CCN1C2=CC=CC=C2SC1=CC(=O)C

InChI

InChI=1S/C12H13NOS/c1-3-13-10-6-4-5-7-11(10)15-12(13)8-9(2)14/h4-8H,3H2,1-2H3

InChIKey

ZAQJHSAPJIMKAM-UHFFFAOYSA-N

Compound name

1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
Patents: 219.0718 Da
Monoisotopic Mass: 2.6
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]+	220.079076	148.3
[M+Na]+	242.061018	157.5
[M-H]-	218.064524	151.9
[M+NH4]+	237.105623	169.4
[M+K]+	258.034958	153.6
[M+H-H2O]+	202.069060	142.7
[M+HCOO]-	264.070001	164.4
[M+CH3COO]-	278.085651	187.2
[M+Na-2H]-	240.046466	149.0
[M]+	219.07125142	150.6
[M]-	219.07234858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe