CID 44122341

4-formyl-1,2,5-trimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1=C(C(=C(N1C)C)C(=O)O)C=O
InChI
InChI=1S/C9H11NO3/c1-5-7(4-11)8(9(12)13)6(2)10(5)3/h4H,1-3H3,(H,12,13)
InChIKey
FXVSUGBIKIXSGV-UHFFFAOYSA-N
Compound name
4-formyl-1,2,5-trimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

181.0739 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 138.6
[M+Na]+ 204.06312 149.5
[M+NH4]+ 199.10772 144.9
[M+K]+ 220.03706 147.3
[M-H]- 180.06662 137.6
[M+Na-2H]- 202.04857 141.4
[M]+ 181.07335 139.5
[M]- 181.07445 139.5
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

patents stripe