CID 10398072

Etrogol

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(=CCOC1=CC=C(C=C1)CCO)C
InChI
InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3
InChIKey
IBVFUNAQXWFZQB-UHFFFAOYSA-N
Compound name
2-[4-(3-methylbut-2-enoxy)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

3
Patents

206.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 148.2
[M+Na]+ 229.11990 154.5
[M-H]- 205.12340 150.1
[M+NH4]+ 224.16450 166.7
[M+K]+ 245.09384 151.6
[M+H-H2O]+ 189.12794 142.3
[M+HCOO]- 251.12888 169.6
[M+CH3COO]- 265.14453 185.2
[M+Na-2H]- 227.10535 151.8
[M]+ 206.13013 149.5
[M]- 206.13123 149.5
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