CID 15723708

2-[(2-formyl-1h-pyrrol-1-yl)methyl]benzonitrile

Structural Information

Molecular Formula
C13H10N2O
SMILES
C1=CC=C(C(=C1)CN2C=CC=C2C=O)C#N
InChI
InChI=1S/C13H10N2O/c14-8-11-4-1-2-5-12(11)9-15-7-3-6-13(15)10-16/h1-7,10H,9H2
InChIKey
ZKFILPCADGLNSG-UHFFFAOYSA-N
Compound name
2-[(2-formylpyrrol-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.07932 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08660 147.6
[M+Na]+ 233.06854 158.8
[M-H]- 209.07204 151.9
[M+NH4]+ 228.11314 164.7
[M+K]+ 249.04248 153.2
[M+H-H2O]+ 193.07658 133.3
[M+HCOO]- 255.07752 168.2
[M+CH3COO]- 269.09317 197.9
[M+Na-2H]- 231.05399 151.6
[M]+ 210.07877 143.6
[M]- 210.07987 143.6
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.