CID 11804811

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

208
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 127.6
[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

literature stripe

Patent stripe

patents stripe