CID 3604512

763131-37-9

Structural Information

Molecular Formula
C16H18BrNO
SMILES
CC(C)C1=CC=C(C=C1)NCC2=C(C=CC(=C2)Br)O
InChI
InChI=1S/C16H18BrNO/c1-11(2)12-3-6-15(7-4-12)18-10-13-9-14(17)5-8-16(13)19/h3-9,11,18-19H,10H2,1-2H3
InChIKey
WLZCSKSUZOUBQZ-UHFFFAOYSA-N
Compound name
4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0572 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06448 168.0
[M+Na]+ 342.04642 177.4
[M-H]- 318.04992 175.7
[M+NH4]+ 337.09102 185.3
[M+K]+ 358.02036 164.7
[M+H-H2O]+ 302.05446 166.4
[M+HCOO]- 364.05540 187.7
[M+CH3COO]- 378.07105 205.6
[M+Na-2H]- 340.03187 172.1
[M]+ 319.05665 185.7
[M]- 319.05775 185.7
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.