CID 5281857

Geroquinol

Structural Information

Molecular Formula
C16H22O2
SMILES
CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C
InChI
InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+
InChIKey
ZSCRTFONTNMQBL-NTUHNPAUSA-N
Compound name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

184
Patents

246.16199 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 160.7
[M+Na]+ 269.15121 166.3
[M-H]- 245.15471 161.2
[M+NH4]+ 264.19581 177.1
[M+K]+ 285.12515 161.8
[M+H-H2O]+ 229.15925 155.0
[M+HCOO]- 291.16019 178.8
[M+CH3COO]- 305.17584 192.3
[M+Na-2H]- 267.13666 160.3
[M]+ 246.16144 160.2
[M]- 246.16254 160.2
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