CID 509784

Schembl7486970

Structural Information

Molecular Formula
C23H32N6OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCC3=CN=CN3)C(C)C
InChI
InChI=1S/C23H32N6OS/c1-13(2)16-9-18(14(3)4)20(19(10-16)15(5)6)21(30)27-23-29-28-22(31-23)25-8-7-17-11-24-12-26-17/h9-15H,7-8H2,1-6H3,(H,24,26)(H,25,28)(H,27,29,30)
InChIKey
PPIZBTCUVNRYPR-UHFFFAOYSA-N
Compound name
N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

440.23584 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.24312 207.0
[M+Na]+ 463.22506 212.6
[M-H]- 439.22856 212.2
[M+NH4]+ 458.26966 214.4
[M+K]+ 479.19900 206.8
[M+H-H2O]+ 423.23310 197.5
[M+HCOO]- 485.23404 219.8
[M+CH3COO]- 499.24969 234.5
[M+Na-2H]- 461.21051 200.6
[M]+ 440.23529 211.2
[M]- 440.23639 211.2
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