CID 50169

F 1701

Structural Information

Molecular Formula
C17H20BrNO2
SMILES
CC(CC1=CC=CC=C1)NCC2=C(C=C(C=C2Br)O)OC
InChI
InChI=1S/C17H20BrNO2/c1-12(8-13-6-4-3-5-7-13)19-11-15-16(18)9-14(20)10-17(15)21-2/h3-7,9-10,12,19-20H,8,11H2,1-2H3
InChIKey
XFKUDBLOMYJBKG-UHFFFAOYSA-N
Compound name
3-bromo-5-methoxy-4-[(1-phenylpropan-2-ylamino)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.06775 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07503 175.4
[M+Na]+ 372.05697 184.1
[M-H]- 348.06047 182.8
[M+NH4]+ 367.10157 191.3
[M+K]+ 388.03091 171.7
[M+H-H2O]+ 332.06501 173.2
[M+HCOO]- 394.06595 194.8
[M+CH3COO]- 408.08160 210.3
[M+Na-2H]- 370.04242 178.9
[M]+ 349.06720 194.6
[M]- 349.06830 194.6
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.