CID 155822796

(2r)-3-(methylsulfanyl)-2-{[(3s)-pyrrolidin-3-yl]formamido}propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H16N2O3S
SMILES
CSC[C@@H](C(=O)O)NC(=O)[C@H]1CCNC1
InChI
InChI=1S/C9H16N2O3S/c1-15-5-7(9(13)14)11-8(12)6-2-3-10-4-6/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKey
MQZMEPHFDJYCOM-BQBZGAKWSA-N
Compound name
(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.08817 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09545 154.0
[M+Na]+ 255.07739 157.2
[M-H]- 231.08089 152.6
[M+NH4]+ 250.12199 170.5
[M+K]+ 271.05133 155.0
[M+H-H2O]+ 215.08543 147.6
[M+HCOO]- 277.08637 165.7
[M+CH3COO]- 291.10202 184.7
[M+Na-2H]- 253.06284 151.1
[M]+ 232.08762 151.0
[M]- 232.08872 151.0
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.