CID 4068297

4-(2,4-bis-(2,2-dimethyl-propyl)-phenoxy)-n-(4-chloro-3-nitro-phenyl)-butyramide

Structural Information

Molecular Formula
C26H35ClN2O4
SMILES
CC(C)(C)CC1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])CC(C)(C)C
InChI
InChI=1S/C26H35ClN2O4/c1-25(2,3)16-18-9-12-23(19(14-18)17-26(4,5)6)33-13-7-8-24(30)28-20-10-11-21(27)22(15-20)29(31)32/h9-12,14-15H,7-8,13,16-17H2,1-6H3,(H,28,30)
InChIKey
CQDZQXAHAURJSN-UHFFFAOYSA-N
Compound name
4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.22855 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.23583 219.9
[M+Na]+ 497.21777 223.4
[M-H]- 473.22127 225.7
[M+NH4]+ 492.26237 228.0
[M+K]+ 513.19171 214.3
[M+H-H2O]+ 457.22581 216.6
[M+HCOO]- 519.22675 234.0
[M+CH3COO]- 533.24240 234.7
[M+Na-2H]- 495.20322 221.7
[M]+ 474.22800 225.2
[M]- 474.22910 225.2
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.