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]+ 289.15468 168.0
[M+Na]+ 311.13662 172.6
[M-H]- 287.14012 171.7
[M+NH4]+ 306.18122 182.5
[M+K]+ 327.11056 169.6
[M+H-H2O]+ 271.14466 159.5
[M+HCOO]- 333.14560 189.5
[M+CH3COO]- 347.16125 200.4
[M+Na-2H]- 309.12207 169.5
[M]+ 288.14685 169.1
[M]- 288.14795 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.