CID 5915187

Nsc691595

Structural Information

Molecular Formula
C26H29N6O4
SMILES
CC(C)(C)N1C(=O)NN(C1=O)/C(=C(\C2=CC=CC=C2)/[N+]3=NC(=O)N(C3=O)C(C)(C)C)/C4=CC=CC=C4
InChI
InChI=1S/C26H28N6O4/c1-25(2,3)29-21(33)27-31(23(29)35)19(17-13-9-7-10-14-17)20(18-15-11-8-12-16-18)32-24(36)30(22(34)28-32)26(4,5)6/h7-16H,1-6H3/p+1/b20-19+
InChIKey
TZEACJLEMOQVNK-FMQUCBEESA-O
Compound name
4-tert-butyl-1-[(E)-2-(4-tert-butyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-1,2-diphenylethenyl]-1,2,4-triazol-1-ium-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.22504 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.23232 220.2
[M+Na]+ 512.21426 227.1
[M-H]- 488.21776 226.8
[M+NH4]+ 507.25886 221.6
[M+K]+ 528.18820 215.4
[M+H-H2O]+ 472.22230 212.1
[M+HCOO]- 534.22324 229.3
[M+CH3COO]- 548.23889 228.5
[M+Na-2H]- 510.19971 219.6
[M]+ 489.22449 219.7
[M]- 489.22559 219.7
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.