CID 38477

40454-21-5

Structural Information

Molecular Formula

C₄H₉N₃O₂S

SMILES

C([C@@H](C(=O)O)N=C(N)N)S

InChI

InChI=1S/C4H9N3O2S/c5-4(6)7-2(1-10)3(8)9/h2,10H,1H2,(H,8,9)(H4,5,6,7)/t2-/m0/s1

InChIKey

XWRZKLKALVJDDS-REOHCLBHSA-N

Compound name

(2R)-2-(diaminomethylideneamino)-3-sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 80
Patents: 163.04155 Da
Monoisotopic Mass: -1.2
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]+	164.04883	133.4
[M+Na]+	186.03077	138.3
[M-H]-	162.03427	132.7
[M+NH4]+	181.07537	152.5
[M+K]+	202.00471	137.4
[M+H-H2O]+	146.03881	127.1
[M+HCOO]-	208.03975	151.4
[M+CH3COO]-	222.05540	182.8
[M+Na-2H]-	184.01622	133.3
[M]+	163.04100	130.7
[M]-	163.04210	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe