CID 6478894

4-[({5-[(3,3-diphenylpropyl)amino]-1,3,4-thiadiazol-2-yl}amino)carbonyl]benzenesulfonyl fluoride

Structural Information

Molecular Formula
C23H23FN4O3S2
SMILES
C/C=C(/C=C)\C(CCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)F)C3=CC=CC=C3
InChI
InChI=1S/C23H23FN4O3S2/c1-3-16(4-2)20(17-8-6-5-7-9-17)14-15-25-22-27-28-23(32-22)26-21(29)18-10-12-19(13-11-18)33(24,30)31/h3-13,20H,1,14-15H2,2H3,(H,25,27)(H,26,28,29)/b16-4-
InChIKey
MFXDZLKCBQXNSE-XRVIQIRUSA-N
Compound name
4-[[5-[[(Z)-4-ethenyl-3-phenylhex-4-enyl]amino]-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.11957 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.12685 213.0
[M+Na]+ 509.10879 217.6
[M-H]- 485.11229 217.9
[M+NH4]+ 504.15339 218.9
[M+K]+ 525.08273 209.4
[M+H-H2O]+ 469.11683 203.0
[M+HCOO]- 531.11777 221.4
[M+CH3COO]- 545.13342 235.9
[M+Na-2H]- 507.09424 211.1
[M]+ 486.11902 214.3
[M]- 486.12012 214.3
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

No patent data available for this compound.