CID 391647

Nsc691133

Structural Information

Molecular Formula
C18H14N4O4
SMILES
C1=CC=C(C=C1)CN2C(=O)N3C(=O)N(C(=O)N3C2=O)CC4=CC=CC=C4
InChI
InChI=1S/C18H14N4O4/c23-15-19(11-13-7-3-1-4-8-13)16(24)22-18(26)20(17(25)21(15)22)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
JMSFJKOOPNHFJU-UHFFFAOYSA-N
Compound name
2,6-dibenzyl-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,3,5,7-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1015 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10878 178.7
[M+Na]+ 373.09072 192.4
[M-H]- 349.09422 186.9
[M+NH4]+ 368.13532 191.0
[M+K]+ 389.06466 186.1
[M+H-H2O]+ 333.09876 168.7
[M+HCOO]- 395.09970 201.4
[M+CH3COO]- 409.11535 191.0
[M+Na-2H]- 371.07617 180.2
[M]+ 350.10095 185.3
[M]- 350.10205 185.3
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.