CID 45830016

2-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]acetonitrile

Structural Information

Molecular Formula
C10H8BrF2NO2
SMILES
COC1=C(C(=CC(=C1)CC#N)Br)OC(F)F
InChI
InChI=1S/C10H8BrF2NO2/c1-15-8-5-6(2-3-14)4-7(11)9(8)16-10(12)13/h4-5,10H,2H2,1H3
InChIKey
LNICRLCJFVTQEA-UHFFFAOYSA-N
Compound name
2-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.97064 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.97792 146.5
[M+Na]+ 313.95986 160.4
[M-H]- 289.96336 149.0
[M+NH4]+ 309.00446 164.0
[M+K]+ 329.93380 149.3
[M+H-H2O]+ 273.96790 138.1
[M+HCOO]- 335.96884 164.7
[M+CH3COO]- 349.98449 208.8
[M+Na-2H]- 311.94531 150.7
[M]+ 290.97009 159.3
[M]- 290.97119 159.3
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

No patent data available for this compound.