CID 3033268

Usaf k-1479

Structural Information

Molecular Formula
C22H18N4O2S2
SMILES
C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC(=CC=C2)NC(=S)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H18N4O2S2/c27-19(15-8-3-1-4-9-15)25-21(29)23-17-12-7-13-18(14-17)24-22(30)26-20(28)16-10-5-2-6-11-16/h1-14H,(H2,23,25,27,29)(H2,24,26,28,30)
InChIKey
OQJWOAKDDASRJT-UHFFFAOYSA-N
Compound name
N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

434.08713 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09441 198.5
[M+Na]+ 457.07635 200.5
[M-H]- 433.07985 206.0
[M+NH4]+ 452.12095 206.2
[M+K]+ 473.05029 192.7
[M+H-H2O]+ 417.08439 188.8
[M+HCOO]- 479.08533 211.5
[M+CH3COO]- 493.10098 231.4
[M+Na-2H]- 455.06180 200.3
[M]+ 434.08658 195.6
[M]- 434.08768 195.6
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

No patent data available for this compound.