CID 53414709

3-iodo-5-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H4F3IO
SMILES
C1=C(C=C(C=C1C(F)(F)F)I)C=O
InChI
InChI=1S/C8H4F3IO/c9-8(10,11)6-1-5(4-13)2-7(12)3-6/h1-4H
InChIKey
RSMQAIQRWGFACA-UHFFFAOYSA-N
Compound name
3-iodo-5-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

299.9259 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.93318 140.3
[M+Na]+ 322.91512 143.5
[M-H]- 298.91862 133.9
[M+NH4]+ 317.95972 155.3
[M+K]+ 338.88906 146.5
[M+H-H2O]+ 282.92316 129.4
[M+HCOO]- 344.92410 155.7
[M+CH3COO]- 358.93975 191.0
[M+Na-2H]- 320.90057 134.2
[M]+ 299.92535 135.0
[M]- 299.92645 135.0
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