CID 2739838

Maybridge3_006569

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS₂

SMILES

CC(C)C1=NN=C(O1)C2=CC3=C(S2)C=CS3

InChI

InChI=1S/C11H10N2OS2/c1-6(2)10-12-13-11(14-10)9-5-8-7(16-9)3-4-15-8/h3-6H,1-2H3

InChIKey

NAQOCAVLZDQRLA-UHFFFAOYSA-N

Compound name

2-propan-2-yl-5-thieno[3,2-b]thiophen-5-yl-1,3,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 250.02345 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]+	251.030726	152.1
[M+Na]+	273.012668	167.3
[M-H]-	249.016174	161.1
[M+NH4]+	268.057273	174.1
[M+K]+	288.986608	165.3
[M+H-H2O]+	233.020710	148.7
[M+HCOO]-	295.021651	169.0
[M+CH3COO]-	309.037301	167.5
[M+Na-2H]-	270.998116	151.2
[M]+	250.02290142	162.0
[M]-	250.02399858	162.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.