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]+ 137.034556 127.6
[M+Na]+ 159.016498 137.8
[M-H]- 135.020004 127.4
[M+NH4]+ 154.061103 146.1
[M+K]+ 174.990438 135.2
[M+H-H2O]+ 119.024540 115.2
[M+HCOO]- 181.025481 145.6
[M+CH3COO]- 195.041131 179.9
[M+Na-2H]- 157.001946 131.7
[M]+ 136.02673142 120.7
[M]- 136.02782858 120.7
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.