CID 58164432

1269233-01-3

Structural Information

Molecular Formula
C12H17BClNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)N)Cl
InChI
InChI=1S/C12H17BClNO2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14/h5-7H,15H2,1-4H3
InChIKey
JWWBQCGHXVOJNW-UHFFFAOYSA-N
Compound name
2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

253.10408 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.11136 152.4
[M+Na]+ 276.09330 163.1
[M-H]- 252.09680 160.9
[M+NH4]+ 271.13790 173.8
[M+K]+ 292.06724 161.0
[M+H-H2O]+ 236.10134 148.9
[M+HCOO]- 298.10228 169.5
[M+CH3COO]- 312.11793 195.2
[M+Na-2H]- 274.07875 157.3
[M]+ 253.10353 155.8
[M]- 253.10463 155.8
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