CID 391913

Nsc691594

Structural Information

Molecular Formula
C21H20ClN3O2
SMILES
CC(C)(C)N1C(=O)N(C(=O)N1C2=C3C=CC=CC3=C(C4=CC=CC=C42)Cl)C
InChI
InChI=1S/C21H20ClN3O2/c1-21(2,3)25-20(27)23(4)19(26)24(25)18-15-11-7-5-9-13(15)17(22)14-10-6-8-12-16(14)18/h5-12H,1-4H3
InChIKey
INBBOFPYFCXYBM-UHFFFAOYSA-N
Compound name
1-tert-butyl-2-(10-chloroanthracen-9-yl)-4-methyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.1244 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13168 195.0
[M+Na]+ 404.11362 209.6
[M-H]- 380.11712 201.4
[M+NH4]+ 399.15822 208.5
[M+K]+ 420.08756 201.5
[M+H-H2O]+ 364.12166 185.7
[M+HCOO]- 426.12260 208.4
[M+CH3COO]- 440.13825 206.2
[M+Na-2H]- 402.09907 198.0
[M]+ 381.12385 203.1
[M]- 381.12495 203.1
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.