CID 72555

73845-37-1

Structural Information

Molecular Formula
C20H24N2O4S2
SMILES
CC(CNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCC(C)O)O
InChI
InChI=1S/C20H24N2O4S2/c1-13(23)11-21-19(25)15-7-3-5-9-17(15)27-28-18-10-6-4-8-16(18)20(26)22-12-14(2)24/h3-10,13-14,23-24H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKey
ODUBEYQKYAQFNS-UHFFFAOYSA-N
Compound name
N-(2-hydroxypropyl)-2-[[2-(2-hydroxypropylcarbamoyl)phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

40
Patents

420.11774 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12502 195.1
[M+Na]+ 443.10696 196.4
[M-H]- 419.11046 197.0
[M+NH4]+ 438.15156 203.0
[M+K]+ 459.08090 190.3
[M+H-H2O]+ 403.11500 186.6
[M+HCOO]- 465.11594 202.3
[M+CH3COO]- 479.13159 224.2
[M+Na-2H]- 441.09241 192.2
[M]+ 420.11719 196.4
[M]- 420.11829 196.4
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