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 152.3
[M+Na]+ 191.08312 162.0
[M-H]- 167.08662 153.2
[M+NH4]+ 186.12772 166.1
[M+K]+ 207.05706 156.3
[M+H-H2O]+ 151.09116 139.2
[M+HCOO]- 213.09210 161.8
[M+CH3COO]- 227.10775 206.0
[M+Na-2H]- 189.06857 153.2
[M]+ 168.09335 143.9
[M]- 168.09445 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.