CID 643202

331714-58-0

Structural Information

Molecular Formula
C9H4N2O
SMILES
C1=C(C=C(C=C1C#N)C#N)C=O
InChI
InChI=1S/C9H4N2O/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,6H
InChIKey
TXKYUJKLEQNBAO-UHFFFAOYSA-N
Compound name
5-formylbenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

156.03236 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03964 146.1
[M+Na]+ 179.02158 157.2
[M-H]- 155.02508 150.1
[M+NH4]+ 174.06618 160.1
[M+K]+ 194.99552 153.6
[M+H-H2O]+ 139.02962 131.5
[M+HCOO]- 201.03056 159.8
[M+CH3COO]- 215.04621 211.6
[M+Na-2H]- 177.00703 149.3
[M]+ 156.03181 138.8
[M]- 156.03291 138.8
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