CID 3022525

2-(2-chloro-6-fluorophenyl)-3-oxobutanenitrile

Structural Information

Molecular Formula
C10H7ClFNO
SMILES
CC(=O)C(C#N)C1=C(C=CC=C1Cl)F
InChI
InChI=1S/C10H7ClFNO/c1-6(14)7(5-13)10-8(11)3-2-4-9(10)12/h2-4,7H,1H3
InChIKey
DARQRNNQPWWWJT-UHFFFAOYSA-N
Compound name
2-(2-chloro-6-fluorophenyl)-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

211.02002 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.027296 140.7
[M+Na]+ 234.009238 152.2
[M-H]- 210.012744 143.2
[M+NH4]+ 229.053843 158.7
[M+K]+ 249.983178 147.4
[M+H-H2O]+ 194.017280 129.0
[M+HCOO]- 256.018221 155.0
[M+CH3COO]- 270.033871 198.8
[M+Na-2H]- 231.994686 143.5
[M]+ 211.01947142 137.0
[M]- 211.02056858 137.0
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