CID 6438577

87864-20-8

Structural Information

Molecular Formula
C11H14O2
SMILES
C1=CC=C(C=C1)/C=C/CCCOO
InChI
InChI=1S/C11H14O2/c12-13-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9,12H,2,6,10H2/b9-5+
InChIKey
MQSMIOKTOYAPHO-WEVVVXLNSA-N
Compound name
[(E)-5-hydroperoxypent-1-enyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

359
Patents

178.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 139.1
[M+Na]+ 201.08860 145.5
[M-H]- 177.09210 140.9
[M+NH4]+ 196.13320 158.4
[M+K]+ 217.06254 142.7
[M+H-H2O]+ 161.09664 133.2
[M+HCOO]- 223.09758 162.2
[M+CH3COO]- 237.11323 177.2
[M+Na-2H]- 199.07405 145.7
[M]+ 178.09883 139.9
[M]- 178.09993 139.9
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