CID 509851

Schembl7488667

Structural Information

Molecular Formula
C24H21BrN4OS
SMILES
C1=CC=C(C=C1)C(CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)Br)C4=CC=CC=C4
InChI
InChI=1S/C24H21BrN4OS/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
MVSYPWNMPCHWIJ-UHFFFAOYSA-N
Compound name
4-bromo-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

492.06195 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.06923 198.3
[M+Na]+ 515.05117 205.9
[M-H]- 491.05467 210.3
[M+NH4]+ 510.09577 208.0
[M+K]+ 531.02511 191.8
[M+H-H2O]+ 475.05921 194.6
[M+HCOO]- 537.06015 213.8
[M+CH3COO]- 551.07580 208.2
[M+Na-2H]- 513.03662 200.9
[M]+ 492.06140 217.2
[M]- 492.06250 217.2
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