CID 3070949

N-methyl-2-(3,4-dihydroxyphenyl)-1-(4-tolyl)ethylamine hydrobromide hemihydrate

Structural Information

Molecular Formula
C16H19NO2
SMILES
CC1=CC=C(C=C1)C(CC2=CC(=C(C=C2)O)O)NC
InChI
InChI=1S/C16H19NO2/c1-11-3-6-13(7-4-11)14(17-2)9-12-5-8-15(18)16(19)10-12/h3-8,10,14,17-19H,9H2,1-2H3
InChIKey
OGAAMBUCMIUOBE-UHFFFAOYSA-N
Compound name
4-[2-(methylamino)-2-(4-methylphenyl)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.14157 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.14885 160.0
[M+Na]+ 280.13079 166.4
[M-H]- 256.13429 164.4
[M+NH4]+ 275.17539 175.5
[M+K]+ 296.10473 162.0
[M+H-H2O]+ 240.13883 152.9
[M+HCOO]- 302.13977 181.2
[M+CH3COO]- 316.15542 196.4
[M+Na-2H]- 278.11624 163.1
[M]+ 257.14102 158.8
[M]- 257.14212 158.8
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