CID 687898

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

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=C(NC(=C1C=O)C)C(=O)O
InChI
InChI=1S/C8H9NO3/c1-4-6(3-10)5(2)9-7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKey
ATIAZNFYOJDAIO-UHFFFAOYSA-N
Compound name
4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

167.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 132.6
[M+Na]+ 190.04746 142.4
[M-H]- 166.05096 133.2
[M+NH4]+ 185.09206 152.8
[M+K]+ 206.02140 139.9
[M+H-H2O]+ 150.05550 127.6
[M+HCOO]- 212.05644 153.9
[M+CH3COO]- 226.07209 174.5
[M+Na-2H]- 188.03291 134.8
[M]+ 167.05769 133.0
[M]- 167.05879 133.0
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