CID 137481

2199-51-1

Structural Information

Molecular Formula
C9H13NO2
SMILES
CCOC(=O)C1=C(NC=C1C)C
InChI
InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
InChIKey
QWSFDUPEOPMXCV-UHFFFAOYSA-N
Compound name
ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

317
Patents

167.09464 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 136.8
[M+Na]+ 190.08386 147.4
[M+NH4]+ 185.12846 143.9
[M+K]+ 206.05780 144.3
[M-H]- 166.08736 136.4
[M+Na-2H]- 188.06931 140.6
[M]+ 167.09409 137.9
[M]- 167.09519 137.9
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