CID 113053

2-(2,4-di-tert-pentylphenoxy)-5-nitrobenzoyl chloride

Structural Information

Molecular Formula
C23H28ClNO4
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)Cl)C(C)(C)CC
InChI
InChI=1S/C23H28ClNO4/c1-7-22(3,4)15-9-11-20(18(13-15)23(5,6)8-2)29-19-12-10-16(25(27)28)14-17(19)21(24)26/h9-14H,7-8H2,1-6H3
InChIKey
UNNQMDKLFWFUES-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-nitrobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.1707 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.17798 200.7
[M+Na]+ 440.15992 206.4
[M-H]- 416.16342 207.2
[M+NH4]+ 435.20452 211.4
[M+K]+ 456.13386 197.9
[M+H-H2O]+ 400.16796 198.4
[M+HCOO]- 462.16890 214.9
[M+CH3COO]- 476.18455 223.1
[M+Na-2H]- 438.14537 203.6
[M]+ 417.17015 206.1
[M]- 417.17125 206.1
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

patents stripe