CID 3032340

Mestilbol

Structural Information

Molecular Formula
C19H22O2
SMILES
CC/C(=C(/CC)\C1=CC=C(C=C1)OC)/C2=CC=C(C=C2)O
InChI
InChI=1S/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3/b19-18+
InChIKey
CKMDPZMWUZDKAI-VHEBQXMUSA-N
Compound name
4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

38
Patents

282.162 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16928 168.6
[M+Na]+ 305.15122 174.2
[M-H]- 281.15472 173.6
[M+NH4]+ 300.19582 183.7
[M+K]+ 321.12516 169.8
[M+H-H2O]+ 265.15926 161.0
[M+HCOO]- 327.16020 188.4
[M+CH3COO]- 341.17585 201.0
[M+Na-2H]- 303.13667 169.6
[M]+ 282.16145 169.2
[M]- 282.16255 169.2
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