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 135.1
[M+Na]+ 204.06312 145.9
[M-H]- 180.06662 137.3
[M+NH4]+ 199.10772 155.8
[M+K]+ 220.03706 144.0
[M+H-H2O]+ 164.07116 130.2
[M+HCOO]- 226.07210 157.6
[M+CH3COO]- 240.08775 181.3
[M+Na-2H]- 202.04857 136.8
[M]+ 181.07335 138.2
[M]- 181.07445 138.2
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