CID 16947

2386-26-7

Structural Information

Molecular Formula
C11H15NO3
SMILES
CCOC(=O)C1=C(C(=C(N1)C)C(=O)C)C
InChI
InChI=1S/C11H15NO3/c1-5-15-11(14)10-6(2)9(8(4)13)7(3)12-10/h12H,5H2,1-4H3
InChIKey
ALRDOFWBPAZOCW-UHFFFAOYSA-N
Compound name
ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

209.1052 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.11248 145.6
[M+Na]+ 232.09442 154.5
[M-H]- 208.09792 147.3
[M+NH4]+ 227.13902 164.9
[M+K]+ 248.06836 152.6
[M+H-H2O]+ 192.10246 140.1
[M+HCOO]- 254.10340 166.6
[M+CH3COO]- 268.11905 186.3
[M+Na-2H]- 230.07987 145.7
[M]+ 209.10465 148.4
[M]- 209.10575 148.4
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