CID 507026

4-{[2-(naphthylmethyl)(2-imidazolinyl)]thioxomethyl}benzene-1,3-diol

Structural Information

Molecular Formula
C21H18N2O2S
SMILES
C1CN(C(=N1)CC2=CC=CC3=CC=CC=C32)C(=S)C4=C(C=C(C=C4)O)O
InChI
InChI=1S/C21H18N2O2S/c24-16-8-9-18(19(25)13-16)21(26)23-11-10-22-20(23)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,13,24-25H,10-12H2
InChIKey
NMMBGXHFMPSZQA-UHFFFAOYSA-N
Compound name
(2,4-dihydroxyphenyl)-[2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazol-1-yl]methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.1089 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11618 184.9
[M+Na]+ 385.09812 193.3
[M-H]- 361.10162 190.9
[M+NH4]+ 380.14272 196.9
[M+K]+ 401.07206 185.5
[M+H-H2O]+ 345.10616 176.7
[M+HCOO]- 407.10710 196.7
[M+CH3COO]- 421.12275 194.2
[M+Na-2H]- 383.08357 184.0
[M]+ 362.10835 185.1
[M]- 362.10945 185.1
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

No patent data available for this compound.