CID 12730474

Methyl 5-cyano-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C7H6N2O2
SMILES
COC(=O)C1=CC=C(N1)C#N
InChI
InChI=1S/C7H6N2O2/c1-11-7(10)6-3-2-5(4-8)9-6/h2-3,9H,1H3
InChIKey
OOGGAVZXGHAZIG-UHFFFAOYSA-N
Compound name
methyl 5-cyano-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

150.04292 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.050196 130.3
[M+Na]+ 173.032138 140.6
[M-H]- 149.035644 131.2
[M+NH4]+ 168.076743 149.0
[M+K]+ 189.006078 138.4
[M+H-H2O]+ 133.040180 117.5
[M+HCOO]- 195.041121 149.4
[M+CH3COO]- 209.056771 184.3
[M+Na-2H]- 171.017586 134.4
[M]+ 150.04237142 125.3
[M]- 150.04346858 125.3
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