CID 965781

80323-72-4

Structural Information

Molecular Formula
C9H6N2O
SMILES
COC1=CC(=C(C=C1)C#N)C#N
InChI
InChI=1S/C9H6N2O/c1-12-9-3-2-7(5-10)8(4-9)6-11/h2-4H,1H3
InChIKey
XERCEWVGKPPOMU-UHFFFAOYSA-N
Compound name
4-methoxybenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

158.04802 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.05530 145.1
[M+Na]+ 181.03724 155.9
[M-H]- 157.04074 149.0
[M+NH4]+ 176.08184 159.1
[M+K]+ 197.01118 152.8
[M+H-H2O]+ 141.04528 130.5
[M+HCOO]- 203.04622 158.7
[M+CH3COO]- 217.06187 212.2
[M+Na-2H]- 179.02269 148.5
[M]+ 158.04747 138.3
[M]- 158.04857 138.3
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