CID 8815

Estragole

Structural Information

Molecular Formula
C10H12O
SMILES
COC1=CC=C(C=C1)CC=C
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
InChIKey
ZFMSMUAANRJZFM-UHFFFAOYSA-N
Compound name
1-methoxy-4-prop-2-enylbenzene
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

280
References

12564
Patents

148.08882 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.09610 129.4
[M+Na]+ 171.07804 137.7
[M-H]- 147.08154 133.3
[M+NH4]+ 166.12264 151.1
[M+K]+ 187.05198 135.6
[M+H-H2O]+ 131.08608 124.1
[M+HCOO]- 193.08702 154.2
[M+CH3COO]- 207.10267 176.7
[M+Na-2H]- 169.06349 136.6
[M]+ 148.08827 130.9
[M]- 148.08937 130.9
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