CID 202666

1,2-benzenediol, 4-(2-((phenylmethyl)amino)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C15H17NO2
SMILES
C1=CC=C(C=C1)CNCCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C15H17NO2/c17-14-7-6-12(10-15(14)18)8-9-16-11-13-4-2-1-3-5-13/h1-7,10,16-18H,8-9,11H2
InChIKey
VFXBAOSXGMLCEF-UHFFFAOYSA-N
Compound name
4-[2-(benzylamino)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

243.12593 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.13321 154.9
[M+Na]+ 266.11515 161.1
[M-H]- 242.11865 158.9
[M+NH4]+ 261.15975 170.6
[M+K]+ 282.08909 156.3
[M+H-H2O]+ 226.12319 147.6
[M+HCOO]- 288.12413 177.4
[M+CH3COO]- 302.13978 191.3
[M+Na-2H]- 264.10060 160.5
[M]+ 243.12538 153.5
[M]- 243.12648 153.5
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