CID 3005251

Nsc686662

Structural Information

Molecular Formula

C₃H₃N₃O₂S

SMILES

C1(=NNNC1=S)C(=O)O

InChI

InChI=1S/C3H3N3O2S/c7-3(8)1-2(9)5-6-4-1/h(H,7,8)(H2,4,5,6,9)

InChIKey

GNCPNAQCXHPXOX-UHFFFAOYSA-N

Compound name

5-sulfanylidene-1,2-dihydrotriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 144.9946 Da
Monoisotopic Mass: 0.3
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]+	146.00188	126.0
[M+Na]+	167.98382	136.1
[M-H]-	143.98732	122.6
[M+NH4]+	163.02842	143.7
[M+K]+	183.95776	132.2
[M+H-H2O]+	127.99186	120.1
[M+HCOO]-	189.99280	139.4
[M+CH3COO]-	204.00845	162.2
[M+Na-2H]-	165.96927	127.7
[M]+	144.99405	123.8
[M]-	144.99515	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe