CID 55302753

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

136.02728 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03456 127.6
[M+Na]+ 159.01650 137.8
[M-H]- 135.02000 127.4
[M+NH4]+ 154.06110 146.1
[M+K]+ 174.99044 135.2
[M+H-H2O]+ 119.02454 115.2
[M+HCOO]- 181.02548 145.6
[M+CH3COO]- 195.04113 179.9
[M+Na-2H]- 157.00195 131.7
[M]+ 136.02673 120.7
[M]- 136.02783 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

patents stripe