CID 2742167

Methyl 1,2,5-trimethyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC1=CC(=C(N1C)C)C(=O)OC
InChI
InChI=1S/C9H13NO2/c1-6-5-8(9(11)12-4)7(2)10(6)3/h5H,1-4H3
InChIKey
VRUCCWQGKPXNMI-UHFFFAOYSA-N
Compound name
methyl 1,2,5-trimethylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

167.09464 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 133.7
[M+Na]+ 190.08386 143.9
[M-H]- 166.08736 137.0
[M+NH4]+ 185.12846 155.6
[M+K]+ 206.05780 143.1
[M+H-H2O]+ 150.09190 128.3
[M+HCOO]- 212.09284 157.4
[M+CH3COO]- 226.10849 180.8
[M+Na-2H]- 188.06931 136.4
[M]+ 167.09409 137.5
[M]- 167.09519 137.5
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