CID 106465

1,4-dibutoxy-2-chlorobenzene

Structural Information

Molecular Formula
C14H21ClO2
SMILES
CCCCOC1=CC(=C(C=C1)OCCCC)Cl
InChI
InChI=1S/C14H21ClO2/c1-3-5-9-16-12-7-8-14(13(15)11-12)17-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKey
YXZPUUPBQVIBTL-UHFFFAOYSA-N
Compound name
1,4-dibutoxy-2-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

256.12302 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13030 158.4
[M+Na]+ 279.11224 166.3
[M-H]- 255.11574 161.6
[M+NH4]+ 274.15684 176.9
[M+K]+ 295.08618 162.3
[M+H-H2O]+ 239.12028 152.8
[M+HCOO]- 301.12122 177.2
[M+CH3COO]- 315.13687 196.5
[M+Na-2H]- 277.09769 162.1
[M]+ 256.12247 165.8
[M]- 256.12357 165.8
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