CID 7519

Anisole

Structural Information

Molecular Formula
C7H8O
SMILES
COC1=CC=CC=C1
InChI
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
RDOXTESZEPMUJZ-UHFFFAOYSA-N
Compound name
anisole
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

791
References

148000
Patents

108.05752 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.064796 117.4
[M+Na]+ 131.046738 125.7
[M-H]- 107.050244 121.4
[M+NH4]+ 126.091343 140.5
[M+K]+ 147.020678 125.0
[M+H-H2O]+ 91.054780 112.4
[M+HCOO]- 153.055721 143.0
[M+CH3COO]- 167.071371 167.4
[M+Na-2H]- 129.032186 127.0
[M]+ 108.05697142 118.1
[M]- 108.05806858 118.1
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