CID 5233577

7234-32-4

Structural Information

Molecular Formula
C10H18N2O3S
SMILES
CSCCC(C(=O)O)NC(=O)C1CCCN1
InChI
InChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKey
MTWJTFBVRDGROD-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

246.10382 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11110 158.3
[M+Na]+ 269.09304 161.0
[M-H]- 245.09654 156.7
[M+NH4]+ 264.13764 174.2
[M+K]+ 285.06698 158.6
[M+H-H2O]+ 229.10108 151.8
[M+HCOO]- 291.10202 169.7
[M+CH3COO]- 305.11767 187.7
[M+Na-2H]- 267.07849 154.9
[M]+ 246.10327 155.6
[M]- 246.10437 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe