CID 391918

Nsc691598

Structural Information

Molecular Formula
C18H19N5O2
SMILES
CC(C)(C)N1C(=O)NN(C1=O)C2C3=CC=CC4=C3C(=CC=C4)C=NN2
InChI
InChI=1S/C18H19N5O2/c1-18(2,3)22-16(24)21-23(17(22)25)15-13-9-5-7-11-6-4-8-12(14(11)13)10-19-20-15/h4-10,15,20H,1-3H3,(H,21,24)
InChIKey
IFKHBTYTLLZHPJ-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(11,12-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8,12-hexaen-10-yl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.15387 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.16115 187.4
[M+Na]+ 360.14309 198.9
[M-H]- 336.14659 189.7
[M+NH4]+ 355.18769 197.3
[M+K]+ 376.11703 195.2
[M+H-H2O]+ 320.15113 177.2
[M+HCOO]- 382.15207 200.0
[M+CH3COO]- 396.16772 196.4
[M+Na-2H]- 358.12854 192.1
[M]+ 337.15332 186.9
[M]- 337.15442 186.9
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.