CID 15723708

130569-96-9

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]+ 211.086596 147.6
[M+Na]+ 233.068538 158.8
[M-H]- 209.072044 151.9
[M+NH4]+ 228.113143 164.7
[M+K]+ 249.042478 153.2
[M+H-H2O]+ 193.076580 133.3
[M+HCOO]- 255.077521 168.2
[M+CH3COO]- 269.093171 197.9
[M+Na-2H]- 231.053986 151.6
[M]+ 210.07877142 143.6
[M]- 210.07986858 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.