CID 11073792

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

492
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

literature stripe

Patent stripe

patents stripe