CID 688196

(s)-(-)-2-oxo-1,5-imidazolidinedicarboxylic acid 1-benzyl ester

Structural Information

Molecular Formula
C12H12N2O5
SMILES
C1[C@H](N(C(=O)N1)C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H12N2O5/c15-10(16)9-6-13-11(17)14(9)12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKey
AYSUEIZKNBGWGN-VIFPVBQESA-N
Compound name
(4S)-2-oxo-3-phenylmethoxycarbonylimidazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

264.07462 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08190 156.7
[M+Na]+ 287.06384 162.8
[M-H]- 263.06734 158.1
[M+NH4]+ 282.10844 170.4
[M+K]+ 303.03778 160.2
[M+H-H2O]+ 247.07188 148.9
[M+HCOO]- 309.07282 173.6
[M+CH3COO]- 323.08847 187.9
[M+Na-2H]- 285.04929 156.9
[M]+ 264.07407 154.7
[M]- 264.07517 154.7
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