CID 19760574

4-(2-chloro-1,1,2-trifluoroethoxy)benzaldehyde

Structural Information

Molecular Formula
C9H6ClF3O2
SMILES
C1=CC(=CC=C1C=O)OC(C(F)Cl)(F)F
InChI
InChI=1S/C9H6ClF3O2/c10-8(11)9(12,13)15-7-3-1-6(5-14)2-4-7/h1-5,8H
InChIKey
XSKIOFZCLKCLPM-UHFFFAOYSA-N
Compound name
4-(2-chloro-1,1,2-trifluoroethoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

238.00084 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.00812 141.1
[M+Na]+ 260.99006 150.8
[M-H]- 236.99356 141.1
[M+NH4]+ 256.03466 159.7
[M+K]+ 276.96400 146.9
[M+H-H2O]+ 220.99810 134.0
[M+HCOO]- 282.99904 156.1
[M+CH3COO]- 297.01469 188.8
[M+Na-2H]- 258.97551 146.1
[M]+ 238.00029 141.1
[M]- 238.00139 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe