CID 113059

63134-29-2

Structural Information

Molecular Formula
C26H35ClN2O4
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(C)(C)CC
InChI
InChI=1S/C26H35ClN2O4/c1-7-25(3,4)18-11-14-23(20(16-18)26(5,6)8-2)33-15-9-10-24(30)28-19-12-13-21(27)22(17-19)29(31)32/h11-14,16-17H,7-10,15H2,1-6H3,(H,28,30)
InChIKey
ZUAUHOGKVXHHOK-UHFFFAOYSA-N
Compound name
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

5
Patents

474.22855 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.23583 219.4
[M+Na]+ 497.21777 222.7
[M-H]- 473.22127 225.1
[M+NH4]+ 492.26237 227.4
[M+K]+ 513.19171 213.7
[M+H-H2O]+ 457.22581 216.0
[M+HCOO]- 519.22675 233.5
[M+CH3COO]- 533.24240 236.0
[M+Na-2H]- 495.20322 221.3
[M]+ 474.22800 224.9
[M]- 474.22910 224.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe