CID 465359

Chembl118702

Structural Information

Molecular Formula
C22H28N2O2S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC(C)(C)C
InChI
InChI=1S/C22H28N2O2S2/c1-21(2,3)23-19(25)15-11-7-9-13-17(15)27-28-18-14-10-8-12-16(18)20(26)24-22(4,5)6/h7-14H,1-6H3,(H,23,25)(H,24,26)
InChIKey
NSDOBQVDOKRBRV-UHFFFAOYSA-N
Compound name
N-tert-butyl-2-[[2-(tert-butylcarbamoyl)phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

416.1592 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16648 199.5
[M+Na]+ 439.14842 203.0
[M-H]- 415.15192 204.5
[M+NH4]+ 434.19302 209.8
[M+K]+ 455.12236 196.8
[M+H-H2O]+ 399.15646 191.2
[M+HCOO]- 461.15740 207.9
[M+CH3COO]- 475.17305 227.9
[M+Na-2H]- 437.13387 199.6
[M]+ 416.15865 202.3
[M]- 416.15975 202.3
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