CID 78594

4882-90-0

Structural Information

Molecular Formula

C₁₄H₁₅N₃O₃S

SMILES

CCOC1=CC2=C(C=C1)N=C(S2)N=NC(C(=O)C)C(=O)C

InChI

InChI=1S/C14H15N3O3S/c1-4-20-10-5-6-11-12(7-10)21-14(15-11)17-16-13(8(2)18)9(3)19/h5-7,13H,4H2,1-3H3

InChIKey

JFPHQUYDPNVDHM-UHFFFAOYSA-N

Compound name

3-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 305.0834 Da
Monoisotopic Mass: 3.4
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]+	306.09068	169.2
[M+Na]+	328.07262	177.5
[M-H]-	304.07612	175.7
[M+NH4]+	323.11722	187.0
[M+K]+	344.04656	175.7
[M+H-H2O]+	288.08066	161.5
[M+HCOO]-	350.08160	190.7
[M+CH3COO]-	364.09725	212.5
[M+Na-2H]-	326.05807	171.0
[M]+	305.08285	178.0
[M]-	305.08395	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe