CID 44557754

1198605-53-6

Structural Information

Molecular Formula
C12H18BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CNC(=C2)C(=O)OC
InChI
InChI=1S/C12H18BNO4/c1-11(2)12(3,4)18-13(17-11)8-6-9(14-7-8)10(15)16-5/h6-7,14H,1-5H3
InChIKey
FHFIOJIHWCKHMQ-UHFFFAOYSA-N
Compound name
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

251.13289 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14017 152.7
[M+Na]+ 274.12211 162.1
[M+NH4]+ 269.16671 161.6
[M+K]+ 290.09605 159.3
[M-H]- 250.12561 155.4
[M+Na-2H]- 272.10756 157.7
[M]+ 251.13234 154.9
[M]- 251.13344 154.9
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