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

17
Patents

167.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.065516 132.6
[M+Na]+ 190.047458 142.4
[M-H]- 166.050964 133.2
[M+NH4]+ 185.092063 152.8
[M+K]+ 206.021398 139.9
[M+H-H2O]+ 150.055500 127.6
[M+HCOO]- 212.056441 153.9
[M+CH3COO]- 226.072091 174.5
[M+Na-2H]- 188.032906 134.8
[M]+ 167.05769142 133.0
[M]- 167.05878858 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