CID 82415783

2803862-26-0

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

CCC1=NSC(=N1)C(=O)O

InChI

InChI=1S/C5H6N2O2S/c1-2-3-6-4(5(8)9)10-7-3/h2H2,1H3,(H,8,9)

InChIKey

CPJHDUKWPXCFRU-UHFFFAOYSA-N

Compound name

3-ethyl-1,2,4-thiadiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 158.015 Da
Monoisotopic Mass: 1.4
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]+	159.022276	129.4
[M+Na]+	181.004218	139.4
[M-H]-	157.007724	130.0
[M+NH4]+	176.048823	149.6
[M+K]+	196.978158	137.6
[M+H-H2O]+	141.012260	123.5
[M+HCOO]-	203.013201	146.4
[M+CH3COO]-	217.028851	171.1
[M+Na-2H]-	178.989666	131.4
[M]+	158.01445142	132.0
[M]-	158.01554858	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe