CID 11430776

1h-isoindole-1,3(2h)-dione, 2-[3-methyl-1-[3-(4-methoxyphenyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butyl]-

Structural Information

Molecular Formula
C23H21N5O3S
SMILES
CC(C)CC(C1=NN2C(=NN=C2S1)C3=CC=C(C=C3)OC)N4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C23H21N5O3S/c1-13(2)12-18(27-21(29)16-6-4-5-7-17(16)22(27)30)20-26-28-19(24-25-23(28)32-20)14-8-10-15(31-3)11-9-14/h4-11,13,18H,12H2,1-3H3
InChIKey
ATZWTDVSUDSLBN-UHFFFAOYSA-N
Compound name
2-[1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.14378 207.2
[M+Na]+ 470.12572 218.5
[M-H]- 446.12922 215.6
[M+NH4]+ 465.17032 218.1
[M+K]+ 486.09966 213.4
[M+H-H2O]+ 430.13376 199.6
[M+HCOO]- 492.13470 219.8
[M+CH3COO]- 506.15035 216.7
[M+Na-2H]- 468.11117 200.9
[M]+ 447.13595 216.4
[M]- 447.13705 216.4
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

No patent data available for this compound.