CID 457490

96835-55-1

Structural Information

Molecular Formula
C22H28N2O4S2
SMILES
CCC(CNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCC(CC)O)O
InChI
InChI=1S/C22H28N2O4S2/c1-3-15(25)13-23-21(27)17-9-5-7-11-19(17)29-30-20-12-8-6-10-18(20)22(28)24-14-16(26)4-2/h5-12,15-16,25-26H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKey
BOIPNRZERHMMCS-UHFFFAOYSA-N
Compound name
N-(2-hydroxybutyl)-2-[[2-(2-hydroxybutylcarbamoyl)phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

448.14905 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15633 203.0
[M+Na]+ 471.13827 203.4
[M-H]- 447.14177 204.5
[M+NH4]+ 466.18287 209.7
[M+K]+ 487.11221 196.9
[M+H-H2O]+ 431.14631 194.2
[M+HCOO]- 493.14725 209.6
[M+CH3COO]- 507.16290 229.9
[M+Na-2H]- 469.12372 199.3
[M]+ 448.14850 205.0
[M]- 448.14960 205.0
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