CID 1474325

338412-33-2

Structural Information

Molecular Formula
C12H9N3O2
SMILES
COC1=C(C(=NC=C1)N2C=CC=C2C=O)C#N
InChI
InChI=1S/C12H9N3O2/c1-17-11-4-5-14-12(10(11)7-13)15-6-2-3-9(15)8-16/h2-6,8H,1H3
InChIKey
IKVREFKXPJNUEL-UHFFFAOYSA-N
Compound name
2-(2-formylpyrrol-1-yl)-4-methoxypyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

227.06947 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 147.6
[M+Na]+ 250.05869 159.2
[M-H]- 226.06219 150.7
[M+NH4]+ 245.10329 162.8
[M+K]+ 266.03263 154.9
[M+H-H2O]+ 210.06673 132.4
[M+HCOO]- 272.06767 167.3
[M+CH3COO]- 286.08332 200.5
[M+Na-2H]- 248.04414 151.4
[M]+ 227.06892 145.1
[M]- 227.07002 145.1
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.