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]+ 217.10053 150.3
[M+Na]+ 239.08247 155.5
[M-H]- 215.08597 151.0
[M+NH4]+ 234.12707 168.7
[M+K]+ 255.05641 154.0
[M+H-H2O]+ 199.09051 144.4
[M+HCOO]- 261.09145 164.1
[M+CH3COO]- 275.10710 184.9
[M+Na-2H]- 237.06792 150.5
[M]+ 216.09270 149.9
[M]- 216.09380 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.