CID 509848

Schembl7484718

Structural Information

Molecular Formula
C25H24N4O2S
SMILES
COC1=CC=CC=C1C(=O)NC2=NN=C(S2)NCCC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H24N4O2S/c1-31-22-15-9-8-14-21(22)23(30)27-25-29-28-24(32-25)26-17-16-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,20H,16-17H2,1H3,(H,26,28)(H,27,29,30)
InChIKey
MMEDGWDLIRXOEH-UHFFFAOYSA-N
Compound name
N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

444.162 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.169276 203.7
[M+Na]+ 467.151218 207.9
[M-H]- 443.154724 213.5
[M+NH4]+ 462.195823 210.7
[M+K]+ 483.125158 201.2
[M+H-H2O]+ 427.159260 192.4
[M+HCOO]- 489.160201 220.9
[M+CH3COO]- 503.175851 211.4
[M+Na-2H]- 465.136666 204.3
[M]+ 444.16145142 205.6
[M]- 444.16254858 205.6
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