CID 509866

Schembl7486597

Structural Information

Molecular Formula
C25H31FN4OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCC3=CC=C(C=C3)F)C(C)C
InChI
InChI=1S/C25H31FN4OS/c1-14(2)18-11-20(15(3)4)22(21(12-18)16(5)6)23(31)28-25-30-29-24(32-25)27-13-17-7-9-19(26)10-8-17/h7-12,14-16H,13H2,1-6H3,(H,27,29)(H,28,30,31)
InChIKey
PSYXVAREVQNWKF-UHFFFAOYSA-N
Compound name
N-[5-[(4-fluorophenyl)methylamino]-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

454.22028 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.22756 211.3
[M+Na]+ 477.20950 216.3
[M-H]- 453.21300 217.5
[M+NH4]+ 472.25410 219.3
[M+K]+ 493.18344 210.2
[M+H-H2O]+ 437.21754 200.6
[M+HCOO]- 499.21848 223.8
[M+CH3COO]- 513.23413 241.5
[M+Na-2H]- 475.19495 204.4
[M]+ 454.21973 213.9
[M]- 454.22083 213.9
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