CID 3044540

4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyrocatechol hydrochloride

Structural Information

Molecular Formula
C16H17NO2
SMILES
C1CNC(C2=CC=CC=C21)CC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C16H17NO2/c18-15-6-5-11(10-16(15)19)9-14-13-4-2-1-3-12(13)7-8-17-14/h1-6,10,14,17-19H,7-9H2
InChIKey
VWTDJIDABVMGQN-UHFFFAOYSA-N
Compound name
4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

255.12593 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.133206 158.4
[M+Na]+ 278.115148 164.9
[M-H]- 254.118654 160.3
[M+NH4]+ 273.159753 172.9
[M+K]+ 294.089088 158.5
[M+H-H2O]+ 238.123190 150.7
[M+HCOO]- 300.124131 173.5
[M+CH3COO]- 314.139781 168.3
[M+Na-2H]- 276.100596 163.1
[M]+ 255.12538142 153.1
[M]- 255.12647858 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe