CID 23145596

2413886-11-8

Structural Information

Molecular Formula

C₄H₄N₂O₂S

SMILES

CC1=NSC(=N1)C(=O)O

InChI

InChI=1S/C4H4N2O2S/c1-2-5-3(4(7)8)9-6-2/h1H3,(H,7,8)

InChIKey

XXFNWMYNGDPHGX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 143.99934 Da
Monoisotopic Mass: 1.0
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]+	145.006616	125.0
[M+Na]+	166.988558	135.3
[M-H]-	142.992064	125.8
[M+NH4]+	162.033163	145.7
[M+K]+	182.962498	133.8
[M+H-H2O]+	126.996600	119.3
[M+HCOO]-	188.997541	142.3
[M+CH3COO]-	203.013191	168.1
[M+Na-2H]-	164.974006	127.4
[M]+	143.99879142	127.2
[M]-	143.99988858	127.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe