CID 2757341

507476-05-3

Structural Information

Molecular Formula

C₉H₁₄N₂O₂S

SMILES

CCOC(=O)C1=NN=C(S1)C(C)(C)C

InChI

InChI=1S/C9H14N2O2S/c1-5-13-7(12)6-10-11-8(14-6)9(2,3)4/h5H2,1-4H3

InChIKey

GCRDUWDFLNKPTC-UHFFFAOYSA-N

Compound name

ethyl 5-tert-butyl-1,3,4-thiadiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 214.0776 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]+	215.08488	148.3
[M+Na]+	237.06682	157.5
[M-H]-	213.07032	150.1
[M+NH4]+	232.11142	167.3
[M+K]+	253.04076	156.2
[M+H-H2O]+	197.07486	142.2
[M+HCOO]-	259.07580	164.0
[M+CH3COO]-	273.09145	184.7
[M+Na-2H]-	235.05227	149.6
[M]+	214.07705	153.6
[M]-	214.07815	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe