CID 79387

5398-29-8

Structural Information

Molecular Formula

C₄H₈N₂O₂S

SMILES

C(CSC(=N)N)C(=O)O

InChI

InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8)

InChIKey

ICCLGNPZARKJKF-UHFFFAOYSA-N

Compound name

3-carbamimidoylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 137
Patents: 148.03065 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]+	149.037926	129.6
[M+Na]+	171.019868	135.3
[M-H]-	147.023374	128.1
[M+NH4]+	166.064473	149.4
[M+K]+	186.993808	133.4
[M+H-H2O]+	131.027910	124.1
[M+HCOO]-	193.028851	146.9
[M+CH3COO]-	207.044501	174.7
[M+Na-2H]-	169.005316	130.8
[M]+	148.03010142	127.5
[M]-	148.03119858	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe