CID 14450860

3,5-difluoro-4-methoxybenzaldehyde

Structural Information

Molecular Formula
C8H6F2O2
SMILES
COC1=C(C=C(C=C1F)C=O)F
InChI
InChI=1S/C8H6F2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKey
KBSLGHDKSCGXKQ-UHFFFAOYSA-N
Compound name
3,5-difluoro-4-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

172.03358 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04086 127.4
[M+Na]+ 195.02280 138.4
[M-H]- 171.02630 129.5
[M+NH4]+ 190.06740 148.5
[M+K]+ 210.99674 136.5
[M+H-H2O]+ 155.03084 120.6
[M+HCOO]- 217.03178 150.9
[M+CH3COO]- 231.04743 180.4
[M+Na-2H]- 193.00825 133.1
[M]+ 172.03303 128.0
[M]- 172.03413 128.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe