CID 510243

Schembl7487925

Structural Information

Molecular Formula
C23H30N4OS2
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCC3=CC=CS3)C(C)C
InChI
InChI=1S/C23H30N4OS2/c1-13(2)16-10-18(14(3)4)20(19(11-16)15(5)6)21(28)25-23-27-26-22(30-23)24-12-17-8-7-9-29-17/h7-11,13-15H,12H2,1-6H3,(H,24,26)(H,25,27,28)
InChIKey
NKLDIMHVABATKJ-UHFFFAOYSA-N
Compound name
2,4,6-tri(propan-2-yl)-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

442.1861 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.19338 206.2
[M+Na]+ 465.17532 212.6
[M-H]- 441.17882 214.4
[M+NH4]+ 460.21992 217.3
[M+K]+ 481.14926 206.7
[M+H-H2O]+ 425.18336 198.3
[M+HCOO]- 487.18430 217.4
[M+CH3COO]- 501.19995 235.0
[M+Na-2H]- 463.16077 199.2
[M]+ 442.18555 212.3
[M]- 442.18665 212.3
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