CID 11419034

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

Structural Information

Molecular Formula
C23H21N5O2S
SMILES
CC1=CC=C(C=C1)C2=NN=C3N2N=C(S3)C(CC(C)C)N4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C23H21N5O2S/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)31-20)15-10-8-14(3)9-11-15/h4-11,13,18H,12H2,1-3H3
InChIKey
CVVOBJZICUDPRE-UHFFFAOYSA-N
Compound name
2-[3-methyl-1-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1416 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14888 204.9
[M+Na]+ 454.13082 216.7
[M-H]- 430.13432 213.3
[M+NH4]+ 449.17542 216.5
[M+K]+ 470.10476 210.7
[M+H-H2O]+ 414.13886 197.3
[M+HCOO]- 476.13980 217.3
[M+CH3COO]- 490.15545 214.6
[M+Na-2H]- 452.11627 198.2
[M]+ 431.14105 212.8
[M]- 431.14215 212.8
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.