CID 11234217

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

Structural Information

Molecular Formula
C19H13N5O2S
SMILES
CC1=CC=C(C=C1)C2=NN=C3N2N=C(S3)CN4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C19H13N5O2S/c1-11-6-8-12(9-7-11)16-20-21-19-24(16)22-15(27-19)10-23-17(25)13-4-2-3-5-14(13)18(23)26/h2-9H,10H2,1H3
InChIKey
XZFRSUALSHRKFF-UHFFFAOYSA-N
Compound name
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.079 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.08628 188.7
[M+Na]+ 398.06822 203.4
[M-H]- 374.07172 197.5
[M+NH4]+ 393.11282 202.9
[M+K]+ 414.04216 197.0
[M+H-H2O]+ 358.07626 181.2
[M+HCOO]- 420.07720 204.6
[M+CH3COO]- 434.09285 200.4
[M+Na-2H]- 396.05367 185.3
[M]+ 375.07845 196.5
[M]- 375.07955 196.5
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.