CID 129031087

1869118-25-1

Structural Information

Molecular Formula
C15H17NO4
SMILES
CCC1=C(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C15H17NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18)
InChIKey
HFBYGZWWAMZBID-UHFFFAOYSA-N
Compound name
4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

275.11575 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 162.9
[M+Na]+ 298.10497 169.2
[M-H]- 274.10847 167.0
[M+NH4]+ 293.14957 178.6
[M+K]+ 314.07891 166.6
[M+H-H2O]+ 258.11301 155.5
[M+HCOO]- 320.11395 182.8
[M+CH3COO]- 334.12960 194.6
[M+Na-2H]- 296.09042 162.9
[M]+ 275.11520 164.1
[M]- 275.11630 164.1
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