CID 996

Phenol

Structural Information

Molecular Formula
C6H6O
SMILES
C1=CC=C(C=C1)O
InChI
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey
ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Compound name
phenol
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

18579
References

639701
Patents

94.04186 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.049136 113.5
[M+Na]+ 117.03108 121.8
[M-H]- 93.034584 116.3
[M+NH4]+ 112.07568 136.4
[M+K]+ 133.00502 120.4
[M+H-H2O]+ 77.039120 109.0
[M+HCOO]- 139.04006 137.9
[M+CH3COO]- 153.05571 161.6
[M+Na-2H]- 115.01653 123.1
[M]+ 94.041311 111.9
[M]- 94.042409 111.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.