CID 131752453

3,6-bis[trichloromethyl]pyridazine

Structural Information

Molecular Formula
C13H12
SMILES
C/C=C\C#CC#C/C=C\C=C\C=C
InChI
InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9-
InChIKey
ASVIELUINMCNMW-SZFGQAOXSA-N
Compound name
(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

168.0939 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.10118 164.7
[M+Na]+ 191.08312 172.8
[M+NH4]+ 186.12772 164.7
[M+K]+ 207.05706 161.2
[M-H]- 167.08662 152.4
[M+Na-2H]- 189.06857 161.8
[M]+ 168.09335 161.0
[M]- 168.09445 161.0
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.