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

literature stripe

Patent stripe

patents stripe