CID 509874

Schembl7479724

Structural Information

Molecular Formula
C25H38N4OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCC3CCCCC3)C(C)C
InChI
InChI=1S/C25H38N4OS/c1-15(2)19-12-20(16(3)4)22(21(13-19)17(5)6)23(30)27-25-29-28-24(31-25)26-14-18-10-8-7-9-11-18/h12-13,15-18H,7-11,14H2,1-6H3,(H,26,28)(H,27,29,30)
InChIKey
IDJRWKBUFHJQJG-UHFFFAOYSA-N
Compound name
N-[5-(cyclohexylmethylamino)-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

6
Patents

442.27664 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.28392 210.4
[M+Na]+ 465.26586 211.5
[M-H]- 441.26936 216.3
[M+NH4]+ 460.31046 218.6
[M+K]+ 481.23980 206.6
[M+H-H2O]+ 425.27390 200.7
[M+HCOO]- 487.27484 219.7
[M+CH3COO]- 501.29049 238.9
[M+Na-2H]- 463.25131 202.2
[M]+ 442.27609 209.4
[M]- 442.27719 209.4
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