CID 11622516

3-formyl-5-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

199.0245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03178 135.3
[M+Na]+ 222.01372 146.9
[M-H]- 198.01722 135.5
[M+NH4]+ 217.05832 152.8
[M+K]+ 237.98766 143.5
[M+H-H2O]+ 182.02176 121.4
[M+HCOO]- 244.02270 152.4
[M+CH3COO]- 258.03835 195.8
[M+Na-2H]- 219.99917 140.6
[M]+ 199.02395 127.6
[M]- 199.02505 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