CID 462926

Diba-3

Structural Information

Molecular Formula
C18H18N4O4S2
SMILES
CC(=O)NC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)NC(=O)C)C(=O)N)C(=O)N
InChI
InChI=1S/C18H18N4O4S2/c1-9(23)21-11-3-5-15(13(7-11)17(19)25)27-28-16-6-4-12(22-10(2)24)8-14(16)18(20)26/h3-8H,1-2H3,(H2,19,25)(H2,20,26)(H,21,23)(H,22,24)
InChIKey
DILXJPHGJJMREF-UHFFFAOYSA-N
Compound name
5-acetamido-2-[(4-acetamido-2-carbamoylphenyl)disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

19
Patents

418.07693 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.08421 194.5
[M+Na]+ 441.06615 197.6
[M-H]- 417.06965 198.7
[M+NH4]+ 436.11075 202.7
[M+K]+ 457.04009 191.7
[M+H-H2O]+ 401.07419 185.2
[M+HCOO]- 463.07513 205.7
[M+CH3COO]- 477.09078 233.8
[M+Na-2H]- 439.05160 191.4
[M]+ 418.07638 194.5
[M]- 418.07748 194.5
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