CID 3064588

Brn 5518922

Structural Information

Molecular Formula
C9H16N2O2S
SMILES
CC(C)([C@@H](C(=O)O)NC1=NCCC1)S
InChI
InChI=1S/C9H16N2O2S/c1-9(2,14)7(8(12)13)11-6-4-3-5-10-6/h7,14H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKey
RDHFLKJHPFOZNX-SSDOTTSWSA-N
Compound name
(2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methyl-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.09325 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.100526 150.3
[M+Na]+ 239.082468 155.5
[M-H]- 215.085974 151.0
[M+NH4]+ 234.127073 168.7
[M+K]+ 255.056408 154.0
[M+H-H2O]+ 199.090510 144.4
[M+HCOO]- 261.091451 164.1
[M+CH3COO]- 275.107101 184.9
[M+Na-2H]- 237.067916 150.5
[M]+ 216.09270142 149.9
[M]- 216.09379858 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.