CID 53433939

1,2,5-trichloro-3-ethynylbenzene

Structural Information

Molecular Formula
C8H3Cl3
SMILES
C#CC1=C(C(=CC(=C1)Cl)Cl)Cl
InChI
InChI=1S/C8H3Cl3/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H
InChIKey
KDFZHNVKJLMQTJ-UHFFFAOYSA-N
Compound name
1,2,5-trichloro-3-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.93004 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.93732 134.9
[M+Na]+ 226.91926 149.3
[M-H]- 202.92276 136.4
[M+NH4]+ 221.96386 153.7
[M+K]+ 242.89320 141.3
[M+H-H2O]+ 186.92730 127.0
[M+HCOO]- 248.92824 140.6
[M+CH3COO]- 262.94389 192.3
[M+Na-2H]- 224.90471 138.8
[M]+ 203.92949 132.4
[M]- 203.93059 132.4
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.