CID 390058

Nsc686972

Structural Information

Molecular Formula
C18H14N4O3
SMILES
CC1=CC=C(C=C1)CC2=NNC(=O)N2N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C18H14N4O3/c1-11-6-8-12(9-7-11)10-15-19-20-18(25)21(15)22-16(23)13-4-2-3-5-14(13)17(22)24/h2-9H,10H2,1H3,(H,20,25)
InChIKey
LFIOOYWWRHBVOV-UHFFFAOYSA-N
Compound name
2-[3-[(4-methylphenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.1066 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11388 178.2
[M+Na]+ 357.09582 189.7
[M-H]- 333.09932 184.3
[M+NH4]+ 352.14042 190.5
[M+K]+ 373.06976 182.8
[M+H-H2O]+ 317.10386 168.6
[M+HCOO]- 379.10480 196.5
[M+CH3COO]- 393.12045 189.1
[M+Na-2H]- 355.08127 177.5
[M]+ 334.10605 179.8
[M]- 334.10715 179.8
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.