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]+ 250.10381 153.6
[M+Na]+ 272.08575 161.1
[M-H]- 248.08925 157.3
[M+NH4]+ 267.13035 170.2
[M+K]+ 288.05969 156.8
[M+H-H2O]+ 232.09379 144.3
[M+HCOO]- 294.09473 175.5
[M+CH3COO]- 308.11038 196.8
[M+Na-2H]- 270.07120 157.1
[M]+ 249.09598 150.4
[M]- 249.09708 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.