CID 215960

Brn 2189878

Structural Information

Molecular Formula
C20H24N2O4S2
SMILES
C1=CC=C(C(=C1)C(=O)NCCCO)SSC2=CC=CC=C2C(=O)NCCCO
InChI
InChI=1S/C20H24N2O4S2/c23-13-5-11-21-19(25)15-7-1-3-9-17(15)27-28-18-10-4-2-8-16(18)20(26)22-12-6-14-24/h1-4,7-10,23-24H,5-6,11-14H2,(H,21,25)(H,22,26)
InChIKey
YFCAIOHLFKWWGE-UHFFFAOYSA-N
Compound name
N-(3-hydroxypropyl)-2-[[2-(3-hydroxypropylcarbamoyl)phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

420.11774 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12502 194.0
[M+Na]+ 443.10696 196.1
[M-H]- 419.11046 195.9
[M+NH4]+ 438.15156 202.2
[M+K]+ 459.08090 188.6
[M+H-H2O]+ 403.11500 185.2
[M+HCOO]- 465.11594 203.5
[M+CH3COO]- 479.13159 222.3
[M+Na-2H]- 441.09241 193.0
[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

No literature data available for this compound.

Patent stripe

patents stripe