CID 3087206

Brn 5577136

Structural Information

Molecular Formula
C12H20N2O4S
SMILES
CCOC(=O)C1CCC(=N1)NC(C(=O)O)C(C)(C)S
InChI
InChI=1S/C12H20N2O4S/c1-4-18-11(17)7-5-6-8(13-7)14-9(10(15)16)12(2,3)19/h7,9,19H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKey
XYMKUTJACRZQTR-UHFFFAOYSA-N
Compound name
2-[(2-ethoxycarbonyl-3,4-dihydro-2H-pyrrol-5-yl)amino]-3-methyl-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.11438 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12166 167.7
[M+Na]+ 311.10360 172.3
[M+NH4]+ 306.14820 172.0
[M+K]+ 327.07754 170.9
[M-H]- 287.10710 164.9
[M+Na-2H]- 309.08905 167.4
[M]+ 288.11383 167.4
[M]- 288.11493 167.4
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.