CID 58228589

2,5-difluoro-4-methylbenzaldehyde

Structural Information

Molecular Formula
C8H6F2O
SMILES
CC1=CC(=C(C=C1F)C=O)F
InChI
InChI=1S/C8H6F2O/c1-5-2-8(10)6(4-11)3-7(5)9/h2-4H,1H3
InChIKey
WPWOEUBXPUQBIK-UHFFFAOYSA-N
Compound name
2,5-difluoro-4-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

156.03867 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.045946 124.0
[M+Na]+ 179.027888 135.1
[M-H]- 155.031394 126.2
[M+NH4]+ 174.072493 145.8
[M+K]+ 195.001828 132.6
[M+H-H2O]+ 139.035930 117.5
[M+HCOO]- 201.036871 147.3
[M+CH3COO]- 215.052521 178.4
[M+Na-2H]- 177.013336 129.8
[M]+ 156.03812142 123.2
[M]- 156.03921858 123.2
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