CID 387690

Nsc681719

Structural Information

Molecular Formula
C21H25NO4
SMILES
CC(C)C(C(C)C)OC(=O)C1=CC=C(C=C1)NCC2=CC(=O)C=CC2=O
InChI
InChI=1S/C21H25NO4/c1-13(2)20(14(3)4)26-21(25)15-5-7-17(8-6-15)22-12-16-11-18(23)9-10-19(16)24/h5-11,13-14,20,22H,12H2,1-4H3
InChIKey
INTVTEMVYKAJMJ-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-3-yl 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.17834 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 185.2
[M+Na]+ 378.16756 189.0
[M-H]- 354.17106 191.2
[M+NH4]+ 373.21216 197.3
[M+K]+ 394.14150 186.7
[M+H-H2O]+ 338.17560 176.8
[M+HCOO]- 400.17654 204.2
[M+CH3COO]- 414.19219 220.6
[M+Na-2H]- 376.15301 182.3
[M]+ 355.17779 186.9
[M]- 355.17889 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.