CID 87550355

2-formyl-5-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H4F3NO
SMILES
C1=CC(=C(C=C1C(F)(F)F)C#N)C=O
InChI
InChI=1S/C9H4F3NO/c10-9(11,12)8-2-1-6(5-14)7(3-8)4-13/h1-3,5H
InChIKey
PWEJELZGJXQNKW-UHFFFAOYSA-N
Compound name
2-formyl-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

199.0245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.031776 135.3
[M+Na]+ 222.013718 146.9
[M-H]- 198.017224 135.5
[M+NH4]+ 217.058323 152.8
[M+K]+ 237.987658 143.5
[M+H-H2O]+ 182.021760 121.4
[M+HCOO]- 244.022701 152.4
[M+CH3COO]- 258.038351 195.8
[M+Na-2H]- 219.999166 140.6
[M]+ 199.02395142 127.6
[M]- 199.02504858 127.6
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