CID 24840928

1,5-pentanedione, 1,5-bis(4-(hexyloxy)phenyl)-, dioxime

Structural Information

Molecular Formula
C29H42N2O4
SMILES
CCCCCCOC1=CC=C(C=C1)/C(=N\O)/CCC/C(=N/O)/C2=CC=C(C=C2)OCCCCCC
InChI
InChI=1S/C29H42N2O4/c1-3-5-7-9-22-34-26-18-14-24(15-19-26)28(30-32)12-11-13-29(31-33)25-16-20-27(21-17-25)35-23-10-8-6-4-2/h14-21,32-33H,3-13,22-23H2,1-2H3/b30-28-,31-29-
InChIKey
XBKWCUGGYSPRAN-BRMDCIMDSA-N
Compound name
(NZ)-N-[(5Z)-1,5-bis(4-hexoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.31445 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.321726 225.4
[M+Na]+ 505.303668 224.9
[M-H]- 481.307174 229.4
[M+NH4]+ 500.348273 231.7
[M+K]+ 521.277608 220.2
[M+H-H2O]+ 465.311710 214.0
[M+HCOO]- 527.312651 245.7
[M+CH3COO]- 541.328301 245.7
[M+Na-2H]- 503.289116 222.6
[M]+ 482.31390142 231.7
[M]- 482.31499858 231.7
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.