CID 172552

70624-14-5

Structural Information

Molecular Formula
C20H25ClO
SMILES
CC(C)CC1=C(C=CC(=C1CC(C)C)Cl)OC2=CC=CC=C2
InChI
InChI=1S/C20H25ClO/c1-14(2)12-17-18(13-15(3)4)20(11-10-19(17)21)22-16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3
InChIKey
MJRBQSMUYNZNNS-UHFFFAOYSA-N
Compound name
1-chloro-2,3-bis(2-methylpropyl)-4-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

316.1594 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16668 175.9
[M+Na]+ 339.14862 183.0
[M-H]- 315.15212 182.2
[M+NH4]+ 334.19322 191.6
[M+K]+ 355.12256 177.4
[M+H-H2O]+ 299.15666 168.8
[M+HCOO]- 361.15760 191.9
[M+CH3COO]- 375.17325 210.8
[M+Na-2H]- 337.13407 175.7
[M]+ 316.15885 180.7
[M]- 316.15995 180.7
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

No patent data available for this compound.