CID 457487

2,2'-dithiobis(n-butylhydroxybenzamide)

Structural Information

Molecular Formula
C22H28N2O4S2
SMILES
C1=CC=C(C(=C1)C(=O)NCCCCO)SSC2=CC=CC=C2C(=O)NCCCCO
InChI
InChI=1S/C22H28N2O4S2/c25-15-7-5-13-23-21(27)17-9-1-3-11-19(17)29-30-20-12-4-2-10-18(20)22(28)24-14-6-8-16-26/h1-4,9-12,25-26H,5-8,13-16H2,(H,23,27)(H,24,28)
InChIKey
YYBVLAGSGLITNU-UHFFFAOYSA-N
Compound name
N-(4-hydroxybutyl)-2-[[2-(4-hydroxybutylcarbamoyl)phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

448.14905 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15633 201.8
[M+Na]+ 471.13827 202.9
[M-H]- 447.14177 203.2
[M+NH4]+ 466.18287 208.7
[M+K]+ 487.11221 195.1
[M+H-H2O]+ 431.14631 192.6
[M+HCOO]- 493.14725 210.6
[M+CH3COO]- 507.16290 228.0
[M+Na-2H]- 469.12372 200.0
[M]+ 448.14850 204.8
[M]- 448.14960 204.8
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

No patent data available for this compound.