CID 3057307

74027-39-7

Structural Information

Molecular Formula
C21H28BrNO4
SMILES
CC(CC1=CC=C(C=C1)O)NCC(COC2=C(C=C(C=C2)CCOC)Br)O
InChI
InChI=1S/C21H28BrNO4/c1-15(11-16-3-6-18(24)7-4-16)23-13-19(25)14-27-21-8-5-17(9-10-26-2)12-20(21)22/h3-8,12,15,19,23-25H,9-11,13-14H2,1-2H3
InChIKey
FIALOYPZFSGHEE-UHFFFAOYSA-N
Compound name
4-[2-[[3-[2-bromo-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

437.12018 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.12746 198.9
[M+Na]+ 460.10940 204.5
[M-H]- 436.11290 204.1
[M+NH4]+ 455.15400 210.2
[M+K]+ 476.08334 192.4
[M+H-H2O]+ 420.11744 195.4
[M+HCOO]- 482.11838 214.8
[M+CH3COO]- 496.13403 223.9
[M+Na-2H]- 458.09485 198.7
[M]+ 437.11963 219.5
[M]- 437.12073 219.5
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