CID 3064592

Brn 5528811

Structural Information

Molecular Formula

C₁₁H₂₀N₂O₂S

SMILES

CC(C)([C@@H](C(=O)O)N=C1CCCCN1C)S

InChI

InChI=1S/C11H20N2O2S/c1-11(2,16)9(10(14)15)12-8-6-4-5-7-13(8)3/h9,16H,4-7H2,1-3H3,(H,14,15)/t9-/m1/s1

InChIKey

RDXLHBBYFPNXNP-SECBINFHSA-N

Compound name

(2R)-3-methyl-2-[(1-methylpiperidin-2-ylidene)amino]-3-sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.12454 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]+	245.131816	156.7
[M+Na]+	267.113758	160.5
[M-H]-	243.117264	157.9
[M+NH4]+	262.158363	172.8
[M+K]+	283.087698	158.9
[M+H-H2O]+	227.121800	150.3
[M+HCOO]-	289.122741	167.8
[M+CH3COO]-	303.138391	194.6
[M+Na-2H]-	265.099206	156.3
[M]+	244.12399142	155.0
[M]-	244.12508858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.