CID 204756

Wv 848

Structural Information

Molecular Formula
C21H26BrNO3
SMILES
CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2Br)C(C)C)OCCN(C)C
InChI
InChI=1S/C21H26BrNO3/c1-14(2)17-13-19(15(3)12-20(17)25-11-10-23(4)5)26-21(24)16-8-6-7-9-18(16)22/h6-9,12-14H,10-11H2,1-5H3
InChIKey
VCTJHQOADIMRCQ-UHFFFAOYSA-N
Compound name
[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.10962 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11690 193.8
[M+Na]+ 442.09884 202.1
[M-H]- 418.10234 203.6
[M+NH4]+ 437.14344 208.3
[M+K]+ 458.07278 191.8
[M+H-H2O]+ 402.10688 190.5
[M+HCOO]- 464.10782 213.2
[M+CH3COO]- 478.12347 229.3
[M+Na-2H]- 440.08429 193.3
[M]+ 419.10907 217.5
[M]- 419.11017 217.5
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

No patent data available for this compound.