CID 51340

Sgd 78-75

Structural Information

Molecular Formula
C18H21ClO2
SMILES
CCC(C)(CO)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H21ClO2/c1-3-18(2,13-20)21-17-10-6-15(7-11-17)12-14-4-8-16(19)9-5-14/h4-11,20H,3,12-13H2,1-2H3
InChIKey
BXBGQFBBRUPVQE-UHFFFAOYSA-N
Compound name
2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

304.12302 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13030 171.4
[M+Na]+ 327.11224 178.9
[M-H]- 303.11574 176.6
[M+NH4]+ 322.15684 186.8
[M+K]+ 343.08618 173.0
[M+H-H2O]+ 287.12028 164.9
[M+HCOO]- 349.12122 187.2
[M+CH3COO]- 363.13687 201.9
[M+Na-2H]- 325.09769 175.7
[M]+ 304.12247 175.5
[M]- 304.12357 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe