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

4
Patents

168.0939 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.101176 152.3
[M+Na]+ 191.083118 162.0
[M-H]- 167.086624 153.2
[M+NH4]+ 186.127723 166.1
[M+K]+ 207.057058 156.3
[M+H-H2O]+ 151.091160 139.2
[M+HCOO]- 213.092101 161.8
[M+CH3COO]- 227.107751 206.0
[M+Na-2H]- 189.068566 153.2
[M]+ 168.09335142 143.9
[M]- 168.09444858 143.9
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.