CID 23323470

5-cyano-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C6H4N2O2
SMILES
C1=C(NC=C1C(=O)O)C#N
InChI
InChI=1S/C6H4N2O2/c7-2-5-1-4(3-8-5)6(9)10/h1,3,8H,(H,9,10)
InChIKey
UMRGIABRVCLTBF-UHFFFAOYSA-N
Compound name
5-cyano-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.02728 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03456 127.2
[M+Na]+ 159.01650 136.9
[M+NH4]+ 154.06110 130.7
[M+K]+ 174.99044 131.5
[M-H]- 135.02000 119.1
[M+Na-2H]- 157.00195 129.0
[M]+ 136.02673 125.1
[M]- 136.02783 125.1
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

No patent data available for this compound.