CID 51059984

(4-((3-chloro-4-(isopentyloxy)benzyl)oxy)phenyl)acetic acid

Structural Information

Molecular Formula
C20H23ClO4
SMILES
CC(C)CCOC1=C(C=C(C=C1)COC2=CC=C(C=C2)CC(=O)O)Cl
InChI
InChI=1S/C20H23ClO4/c1-14(2)9-10-24-19-8-5-16(11-18(19)21)13-25-17-6-3-15(4-7-17)12-20(22)23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKey
RMTBSQJIHYUPBA-UHFFFAOYSA-N
Compound name
2-[4-[[3-chloro-4-(3-methylbutoxy)phenyl]methoxy]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.12848 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13576 184.0
[M+Na]+ 385.11770 190.5
[M-H]- 361.12120 189.0
[M+NH4]+ 380.16230 196.8
[M+K]+ 401.09164 185.6
[M+H-H2O]+ 345.12574 176.7
[M+HCOO]- 407.12668 199.4
[M+CH3COO]- 421.14233 213.6
[M+Na-2H]- 383.10315 183.6
[M]+ 362.12793 190.7
[M]- 362.12903 190.7
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.