CID 509798

Schembl7486404

Structural Information

Molecular Formula
C22H33N5O2S
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCNC(=O)C)C(C)C
InChI
InChI=1S/C22H33N5O2S/c1-12(2)16-10-17(13(3)4)19(18(11-16)14(5)6)20(29)25-22-27-26-21(30-22)24-9-8-23-15(7)28/h10-14H,8-9H2,1-7H3,(H,23,28)(H,24,26)(H,25,27,29)
InChIKey
YEZDGRSQFQHCQV-UHFFFAOYSA-N
Compound name
N-[5-(2-acetamidoethylamino)-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

4
Patents

431.2355 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.24278 208.0
[M+Na]+ 454.22472 210.9
[M-H]- 430.22822 212.2
[M+NH4]+ 449.26932 216.7
[M+K]+ 470.19866 207.2
[M+H-H2O]+ 414.23276 198.7
[M+HCOO]- 476.23370 221.4
[M+CH3COO]- 490.24935 240.0
[M+Na-2H]- 452.21017 201.3
[M]+ 431.23495 211.8
[M]- 431.23605 211.8
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