CID 509954

Schembl7483131

Structural Information

Molecular Formula
C24H31N5OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCC3=CC=NC=C3)C(C)C
InChI
InChI=1S/C24H31N5OS/c1-14(2)18-11-19(15(3)4)21(20(12-18)16(5)6)22(30)27-24-29-28-23(31-24)26-13-17-7-9-25-10-8-17/h7-12,14-16H,13H2,1-6H3,(H,26,28)(H,27,29,30)
InChIKey
OKVZNZKLBQLHTF-UHFFFAOYSA-N
Compound name
2,4,6-tri(propan-2-yl)-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

437.22495 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.23223 207.5
[M+Na]+ 460.21417 212.2
[M-H]- 436.21767 213.8
[M+NH4]+ 455.25877 214.8
[M+K]+ 476.18811 206.4
[M+H-H2O]+ 420.22221 197.2
[M+HCOO]- 482.22315 220.2
[M+CH3COO]- 496.23880 237.4
[M+Na-2H]- 458.19962 202.6
[M]+ 437.22440 210.8
[M]- 437.22550 210.8
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

No patent data available for this compound.