CID 12361759

Methyl 1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C6H7NO2
SMILES
COC(=O)C1=CNC=C1
InChI
InChI=1S/C6H7NO2/c1-9-6(8)5-2-3-7-4-5/h2-4,7H,1H3
InChIKey
WLBNVSIQCFHAQB-UHFFFAOYSA-N
Compound name
methyl 1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

797
Patents

125.047676 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 123.2
[M+Na]+ 148.036894 131.4
[M-H]- 124.040400 124.4
[M+NH4]+ 143.081499 145.1
[M+K]+ 164.010834 130.4
[M+H-H2O]+ 108.044936 117.5
[M+HCOO]- 170.045877 146.3
[M+CH3COO]- 184.061527 165.6
[M+Na-2H]- 146.022342 128.9
[M]+ 125.04712742 122.7
[M]- 125.04822458 122.7
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