CID 280066

Benzaldehyde, 4-(trichloromethyl)-

Structural Information

Molecular Formula
C8H5Cl3O
SMILES
C1=CC(=CC=C1C=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H5Cl3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
InChIKey
LNCGNAQEXZRINE-UHFFFAOYSA-N
Compound name
4-(trichloromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

221.9406 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.94788 140.3
[M+Na]+ 244.92982 150.8
[M-H]- 220.93332 142.6
[M+NH4]+ 239.97442 160.0
[M+K]+ 260.90376 145.0
[M+H-H2O]+ 204.93786 137.5
[M+HCOO]- 266.93880 148.7
[M+CH3COO]- 280.95445 184.6
[M+Na-2H]- 242.91527 146.4
[M]+ 221.94005 143.2
[M]- 221.94115 143.2
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

patents stripe