CID 84649356

5-cyano-1-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H6N2O2
SMILES
CN1C(=CC=C1C(=O)O)C#N
InChI
InChI=1S/C7H6N2O2/c1-9-5(4-8)2-3-6(9)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey
FRHZAVVAGSNTDI-UHFFFAOYSA-N
Compound name
5-cyano-1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

150.04292 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.050196 129.3
[M+Na]+ 173.032138 140.3
[M-H]- 149.035644 130.6
[M+NH4]+ 168.076743 148.3
[M+K]+ 189.006078 138.3
[M+H-H2O]+ 133.040180 116.9
[M+HCOO]- 195.041121 148.4
[M+CH3COO]- 209.056771 186.0
[M+Na-2H]- 171.017586 132.9
[M]+ 150.04237142 124.8
[M]- 150.04346858 124.8
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