CID 81899

7404-50-4

Structural Information

Molecular Formula

C₃H₆N₂O₂S

SMILES

C(C(=O)O)SC(=N)N

InChI

InChI=1S/C3H6N2O2S/c4-3(5)8-1-2(6)7/h1H2,(H3,4,5)(H,6,7)

InChIKey

BWUNQEXPLIAUOU-UHFFFAOYSA-N

Compound name

2-carbamimidoylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 43
Patents: 134.015 Da
Monoisotopic Mass: -0.2
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]+	135.022276	125.2
[M+Na]+	157.004218	131.3
[M-H]-	133.007724	123.9
[M+NH4]+	152.048823	145.5
[M+K]+	172.978158	129.7
[M+H-H2O]+	117.012260	119.9
[M+HCOO]-	179.013201	142.8
[M+CH3COO]-	193.028851	171.7
[M+Na-2H]-	154.989666	126.9
[M]+	134.01445142	122.7
[M]-	134.01554858	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe