CID 58164521

1269233-12-6

Structural Information

Molecular Formula
C13H18BF2NO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)OC(F)F)N
InChI
InChI=1S/C13H18BF2NO3/c1-12(2)13(3,4)20-14(19-12)8-5-9(17)7-10(6-8)18-11(15)16/h5-7,11H,17H2,1-4H3
InChIKey
PAHTYRXPKLMBCR-UHFFFAOYSA-N
Compound name
3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

285.13477 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14205 159.3
[M+Na]+ 308.12399 168.6
[M-H]- 284.12749 165.1
[M+NH4]+ 303.16859 178.3
[M+K]+ 324.09793 168.5
[M+H-H2O]+ 268.13203 153.1
[M+HCOO]- 330.13297 177.7
[M+CH3COO]- 344.14862 202.9
[M+Na-2H]- 306.10944 162.0
[M]+ 285.13422 159.7
[M]- 285.13532 159.7
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