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

7
Patents

181.0739 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 135.1
[M+Na]+ 204.063118 145.9
[M-H]- 180.066624 137.3
[M+NH4]+ 199.107723 155.8
[M+K]+ 220.037058 144.0
[M+H-H2O]+ 164.071160 130.2
[M+HCOO]- 226.072101 157.6
[M+CH3COO]- 240.087751 181.3
[M+Na-2H]- 202.048566 136.8
[M]+ 181.07335142 138.2
[M]- 181.07444858 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