CID 509324

Schembl7482349

Structural Information

Molecular Formula
C25H21N5OS
SMILES
C1=CC=C(C=C1)C(CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N)C4=CC=CC=C4
InChI
InChI=1S/C25H21N5OS/c26-17-18-11-13-21(14-12-18)23(31)28-25-30-29-24(32-25)27-16-15-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22H,15-16H2,(H,27,29)(H,28,30,31)
InChIKey
BXFSNJKYFWFJLX-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

439.14667 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.15395 212.5
[M+Na]+ 462.13589 219.5
[M-H]- 438.13939 219.0
[M+NH4]+ 457.18049 218.3
[M+K]+ 478.10983 210.1
[M+H-H2O]+ 422.14393 194.5
[M+HCOO]- 484.14487 225.2
[M+CH3COO]- 498.16052 217.9
[M+Na-2H]- 460.12134 211.4
[M]+ 439.14612 207.1
[M]- 439.14722 207.1
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