CID 3064586

105099-07-8

Structural Information

Molecular Formula
C7H12N2O2S
SMILES
C1CC(=NC1)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C7H12N2O2S/c10-7(11)5(4-12)9-6-2-1-3-8-6/h5,12H,1-4H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey
YXFIYUWSSPOXMN-YFKPBYRVSA-N
Compound name
(2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.06195 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.06923 141.0
[M+Na]+ 211.05117 146.8
[M-H]- 187.05467 141.8
[M+NH4]+ 206.09577 160.4
[M+K]+ 227.02511 145.2
[M+H-H2O]+ 171.05921 134.7
[M+HCOO]- 233.06015 156.9
[M+CH3COO]- 247.07580 178.6
[M+Na-2H]- 209.03662 141.2
[M]+ 188.06140 140.4
[M]- 188.06250 140.4
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.