CID 507028

4-[thioxo(2-undecyl(2-imidazolinyl))methyl]benzene-1,3-diol

Structural Information

Molecular Formula
C21H32N2O2S
SMILES
CCCCCCCCCCCC1=NCCN1C(=S)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C21H32N2O2S/c1-2-3-4-5-6-7-8-9-10-11-20-22-14-15-23(20)21(26)18-13-12-17(24)16-19(18)25/h12-13,16,24-25H,2-11,14-15H2,1H3
InChIKey
DEFAZBJLMJUERK-UHFFFAOYSA-N
Compound name
(2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.21844 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.22572 194.1
[M+Na]+ 399.20766 198.6
[M-H]- 375.21116 194.5
[M+NH4]+ 394.25226 204.8
[M+K]+ 415.18160 191.7
[M+H-H2O]+ 359.21570 185.7
[M+HCOO]- 421.21664 204.5
[M+CH3COO]- 435.23229 213.8
[M+Na-2H]- 397.19311 188.2
[M]+ 376.21789 197.3
[M]- 376.21899 197.3
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.