CID 342600

81020-79-3

Structural Information

Molecular Formula
C9H6N2O
SMILES
CC1=CC=C(O1)C=C(C#N)C#N
InChI
InChI=1S/C9H6N2O/c1-7-2-3-9(12-7)4-8(5-10)6-11/h2-4H,1H3
InChIKey
LYDFGOIVNORMMX-UHFFFAOYSA-N
Compound name
2-[(5-methylfuran-2-yl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

158.04802 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.05530 147.1
[M+Na]+ 181.03724 157.6
[M-H]- 157.04074 150.9
[M+NH4]+ 176.08184 161.1
[M+K]+ 197.01118 154.8
[M+H-H2O]+ 141.04528 131.8
[M+HCOO]- 203.04622 159.9
[M+CH3COO]- 217.06187 211.0
[M+Na-2H]- 179.02269 149.2
[M]+ 158.04747 139.9
[M]- 158.04857 139.9
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