CID 4615304

Ethyl 3,4-dimethyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C9H13NO2
SMILES
CCOC(=O)C1=C(C(=CN1)C)C
InChI
InChI=1S/C9H13NO2/c1-4-12-9(11)8-7(3)6(2)5-10-8/h5,10H,4H2,1-3H3
InChIKey
XUIPYRXOVPTMHC-UHFFFAOYSA-N
Compound name
ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

58
Patents

167.09464 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 135.7
[M+Na]+ 190.08386 144.6
[M-H]- 166.08736 137.2
[M+NH4]+ 185.12846 156.6
[M+K]+ 206.05780 142.8
[M+H-H2O]+ 150.09190 130.2
[M+HCOO]- 212.09284 157.9
[M+CH3COO]- 226.10849 177.0
[M+Na-2H]- 188.06931 138.5
[M]+ 167.09409 137.2
[M]- 167.09519 137.2
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