CID 137479

2199-46-4

Structural Information

Molecular Formula
C10H15NO2
SMILES
CCOC(=O)C1=C(C(=C(N1)C)C)C
InChI
InChI=1S/C10H15NO2/c1-5-13-10(12)9-7(3)6(2)8(4)11-9/h11H,5H2,1-4H3
InChIKey
WBOGFZDTCIQHSX-UHFFFAOYSA-N
Compound name
ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

31
Patents

181.11028 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.11756 139.5
[M+Na]+ 204.09950 148.9
[M-H]- 180.10300 141.2
[M+NH4]+ 199.14410 160.2
[M+K]+ 220.07344 146.9
[M+H-H2O]+ 164.10754 134.2
[M+HCOO]- 226.10848 161.3
[M+CH3COO]- 240.12413 181.2
[M+Na-2H]- 202.08495 141.2
[M]+ 181.10973 141.7
[M]- 181.11083 141.7
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