CID 7064098

3-benzyl-4-(difluoromethoxy)aniline hydrochloride

Structural Information

Molecular Formula
C14H13F2NO
SMILES
C1=CC=C(C=C1)CC2=C(C=CC(=C2)N)OC(F)F
InChI
InChI=1S/C14H13F2NO/c15-14(16)18-13-7-6-12(17)9-11(13)8-10-4-2-1-3-5-10/h1-7,9,14H,8,17H2
InChIKey
HBUJWULDBRTXBJ-UHFFFAOYSA-N
Compound name
3-benzyl-4-(difluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.09653 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.103806 153.6
[M+Na]+ 272.085748 161.1
[M-H]- 248.089254 157.3
[M+NH4]+ 267.130353 170.2
[M+K]+ 288.059688 156.8
[M+H-H2O]+ 232.093790 144.3
[M+HCOO]- 294.094731 175.5
[M+CH3COO]- 308.110381 196.8
[M+Na-2H]- 270.071196 157.1
[M]+ 249.09598142 150.4
[M]- 249.09707858 150.4
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.