CID 165939060

2,6-dichloro-4-ethynylbenzonitrile

Structural Information

Molecular Formula
C9H3Cl2N
SMILES
C#CC1=CC(=C(C(=C1)Cl)C#N)Cl
InChI
InChI=1S/C9H3Cl2N/c1-2-6-3-8(10)7(5-12)9(11)4-6/h1,3-4H
InChIKey
NYFQWYBROSJDQZ-UHFFFAOYSA-N
Compound name
2,6-dichloro-4-ethynylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.96425 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.97153 147.1
[M+Na]+ 217.95347 160.6
[M-H]- 193.95697 150.4
[M+NH4]+ 212.99807 161.4
[M+K]+ 233.92741 153.6
[M+H-H2O]+ 177.96151 135.1
[M+HCOO]- 239.96245 153.3
[M+CH3COO]- 253.97810 212.2
[M+Na-2H]- 215.93892 149.3
[M]+ 194.96370 141.3
[M]- 194.96480 141.3
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.