CID 4459074

1,4-bis(4-chloro-3-methylphenoxy)-2-butyne

Structural Information

Molecular Formula
C18H16Cl2O2
SMILES
CC1=C(C=CC(=C1)OCC#CCOC2=CC(=C(C=C2)Cl)C)Cl
InChI
InChI=1S/C18H16Cl2O2/c1-13-11-15(5-7-17(13)19)21-9-3-4-10-22-16-6-8-18(20)14(2)12-16/h5-8,11-12H,9-10H2,1-2H3
InChIKey
NZRWUWMGULXUPD-UHFFFAOYSA-N
Compound name
1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-ynoxy]-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.05273 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06001 173.1
[M+Na]+ 357.04195 186.2
[M-H]- 333.04545 177.3
[M+NH4]+ 352.08655 187.3
[M+K]+ 373.01589 176.8
[M+H-H2O]+ 317.04999 161.6
[M+HCOO]- 379.05093 182.4
[M+CH3COO]- 393.06658 212.9
[M+Na-2H]- 355.02740 174.3
[M]+ 334.05218 174.4
[M]- 334.05328 174.4
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.