CID 4156437

2-(cyanomethoxy)benzonitrile

Structural Information

Molecular Formula
C9H6N2O
SMILES
C1=CC=C(C(=C1)C#N)OCC#N
InChI
InChI=1S/C9H6N2O/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4H,6H2
InChIKey
HCNYAOKYHQWSMQ-UHFFFAOYSA-N
Compound name
2-(cyanomethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

158.04802 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.055296 145.4
[M+Na]+ 181.037238 155.8
[M-H]- 157.040744 149.1
[M+NH4]+ 176.081843 159.2
[M+K]+ 197.011178 152.4
[M+H-H2O]+ 141.045280 130.6
[M+HCOO]- 203.046221 159.0
[M+CH3COO]- 217.061871 211.4
[M+Na-2H]- 179.022686 149.2
[M]+ 158.04747142 138.4
[M]- 158.04856858 138.4
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