CID 11970581

71486-55-0

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂S₂

SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=NNC(=S)S2

InChI

InChI=1S/C11H11N3O2S2/c1-2-16-9(15)7-3-5-8(6-4-7)12-10-13-14-11(17)18-10/h3-6H,2H2,1H3,(H,12,13)(H,14,17)

InChIKey

NCWWKHAQSXNADA-UHFFFAOYSA-N

Compound name

ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.02927 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]+	282.036546	158.6
[M+Na]+	304.018488	168.0
[M-H]-	280.021994	162.0
[M+NH4]+	299.063093	173.7
[M+K]+	319.992428	161.6
[M+H-H2O]+	264.026530	151.7
[M+HCOO]-	326.027471	170.9
[M+CH3COO]-	340.043121	194.0
[M+Na-2H]-	302.003936	158.5
[M]+	281.02872142	160.7
[M]-	281.02981858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.