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

literature stripe

Patent stripe

patents stripe