CID 509764

Schembl7487689

Structural Information

Molecular Formula
C24H21IN4OS
SMILES
C1=CC=C(C=C1)C(CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I)C4=CC=CC=C4
InChI
InChI=1S/C24H21IN4OS/c25-20-13-11-19(12-14-20)22(30)27-24-29-28-23(31-24)26-16-15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,26,28)(H,27,29,30)
InChIKey
QNCAFPRAQFLKKM-UHFFFAOYSA-N
Compound name
N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

540.0481 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.05538 211.5
[M+Na]+ 563.03732 209.2
[M-H]- 539.04082 213.4
[M+NH4]+ 558.08192 214.6
[M+K]+ 579.01126 207.6
[M+H-H2O]+ 523.04536 196.7
[M+HCOO]- 585.04630 223.5
[M+CH3COO]- 599.06195 214.7
[M+Na-2H]- 561.02277 200.6
[M]+ 540.04755 208.8
[M]- 540.04865 208.8
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