CID 390056

Nsc686970

Structural Information

Molecular Formula
C11H8N4O3
SMILES
CC1=NNC(=O)N1N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C11H8N4O3/c1-6-12-13-11(18)14(6)15-9(16)7-4-2-3-5-8(7)10(15)17/h2-5H,1H3,(H,13,18)
InChIKey
XYDDQDIRSFXNJT-UHFFFAOYSA-N
Compound name
2-(3-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

244.05965 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06693 152.1
[M+Na]+ 267.04887 164.8
[M-H]- 243.05237 155.2
[M+NH4]+ 262.09347 168.5
[M+K]+ 283.02281 160.1
[M+H-H2O]+ 227.05691 144.3
[M+HCOO]- 289.05785 171.7
[M+CH3COO]- 303.07350 164.9
[M+Na-2H]- 265.03432 153.8
[M]+ 244.05910 153.6
[M]- 244.06020 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.