CID 53437552

923569-78-2

Structural Information

Molecular Formula
C12H8BrClF7NO
SMILES
COC1=CC(=C(C=C1)N=C(C(C(C(F)(F)F)(F)F)(F)F)Cl)CBr
InChI
InChI=1S/C12H8BrClF7NO/c1-23-7-2-3-8(6(4-7)5-13)22-9(14)10(15,16)11(17,18)12(19,20)21/h2-4H,5H2,1H3
InChIKey
ZSKDAYLWELBABO-UHFFFAOYSA-N
Compound name
N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

428.9366 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.94388 186.3
[M+Na]+ 451.92582 199.3
[M-H]- 427.92932 185.5
[M+NH4]+ 446.97042 201.4
[M+K]+ 467.89976 184.8
[M+H-H2O]+ 411.93386 180.8
[M+HCOO]- 473.93480 193.1
[M+CH3COO]- 487.95045 222.7
[M+Na-2H]- 449.91127 189.0
[M]+ 428.93605 198.8
[M]- 428.93715 198.8
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