CID 66635

1,4-dibutoxy-2-chloro-5-nitrobenzene

Structural Information

Molecular Formula
C14H20ClNO4
SMILES
CCCCOC1=CC(=C(C=C1[N+](=O)[O-])OCCCC)Cl
InChI
InChI=1S/C14H20ClNO4/c1-3-5-7-19-13-10-12(16(17)18)14(9-11(13)15)20-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKey
BFTZBYNTVYQUNQ-UHFFFAOYSA-N
Compound name
1,4-dibutoxy-2-chloro-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

301.1081 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11538 170.1
[M+Na]+ 324.09732 177.2
[M-H]- 300.10082 173.3
[M+NH4]+ 319.14192 185.8
[M+K]+ 340.07126 169.7
[M+H-H2O]+ 284.10536 168.9
[M+HCOO]- 346.10630 189.9
[M+CH3COO]- 360.12195 199.1
[M+Na-2H]- 322.08277 173.9
[M]+ 301.10755 176.7
[M]- 301.10865 176.7
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

patents stripe