CID 499941

Ethyl 1-(3-anilino-2-hydroxy-propyl)pyrrole-3-carboxylate

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CCOC(=O)C1=CN(C=C1)CC(CNC2=CC=CC=C2)O
InChI
InChI=1S/C16H20N2O3/c1-2-21-16(20)13-8-9-18(11-13)12-15(19)10-17-14-6-4-3-5-7-14/h3-9,11,15,17,19H,2,10,12H2,1H3
InChIKey
FXVWTJRERZPTFQ-UHFFFAOYSA-N
Compound name
ethyl 1-(3-anilino-2-hydroxypropyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.1474 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.154676 168.0
[M+Na]+ 311.136618 172.6
[M-H]- 287.140124 171.7
[M+NH4]+ 306.181223 182.5
[M+K]+ 327.110558 169.6
[M+H-H2O]+ 271.144660 159.5
[M+HCOO]- 333.145601 189.5
[M+CH3COO]- 347.161251 200.4
[M+Na-2H]- 309.122066 169.5
[M]+ 288.14685142 169.1
[M]- 288.14794858 169.1
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

No patent data available for this compound.