CID 391906

Nsc691587

Structural Information

Molecular Formula
C21H25N3O3
SMILES
CC1=C(C(=C(C(=C1C)C)N2C(=O)N(C(=O)N2C3=CC=C(C=C3)OC)C)C)C
InChI
InChI=1S/C21H25N3O3/c1-12-13(2)15(4)19(16(5)14(12)3)24-21(26)22(6)20(25)23(24)17-8-10-18(27-7)11-9-17/h8-11H,1-7H3
InChIKey
WQMQKRHQGOKJGE-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1896 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.19688 188.1
[M+Na]+ 390.17882 202.0
[M-H]- 366.18232 196.7
[M+NH4]+ 385.22342 199.9
[M+K]+ 406.15276 196.2
[M+H-H2O]+ 350.18686 178.7
[M+HCOO]- 412.18780 208.8
[M+CH3COO]- 426.20345 223.8
[M+Na-2H]- 388.16427 184.9
[M]+ 367.18905 196.2
[M]- 367.19015 196.2
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.