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 168.0
[M+Na]+ 311.10360 172.3
[M-H]- 287.10710 168.6
[M+NH4]+ 306.14820 183.4
[M+K]+ 327.07754 171.2
[M+H-H2O]+ 271.11164 161.8
[M+HCOO]- 333.11258 180.4
[M+CH3COO]- 347.12823 198.7
[M+Na-2H]- 309.08905 165.7
[M]+ 288.11383 170.5
[M]- 288.11493 170.5
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.