CID 45791713

4-(methoxycarbonyl)-5-methyl-3-propyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C11H15NO4
SMILES
CCCC1=C(NC(=C1C(=O)OC)C)C(=O)O
InChI
InChI=1S/C11H15NO4/c1-4-5-7-8(11(15)16-3)6(2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)
InChIKey
XFNHFVZKCXKKFV-UHFFFAOYSA-N
Compound name
4-methoxycarbonyl-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.10011 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.10739 149.4
[M+Na]+ 248.08933 157.6
[M-H]- 224.09283 149.6
[M+NH4]+ 243.13393 167.2
[M+K]+ 264.06327 155.5
[M+H-H2O]+ 208.09737 143.8
[M+HCOO]- 270.09831 169.0
[M+CH3COO]- 284.11396 186.0
[M+Na-2H]- 246.07478 148.9
[M]+ 225.09956 151.6
[M]- 225.10066 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.