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

21
Patents

251.13289 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14017 150.6
[M+Na]+ 274.12211 159.6
[M-H]- 250.12561 156.9
[M+NH4]+ 269.16671 171.1
[M+K]+ 290.09605 160.2
[M+H-H2O]+ 234.13015 147.2
[M+HCOO]- 296.13109 169.5
[M+CH3COO]- 310.14674 190.1
[M+Na-2H]- 272.10756 153.8
[M]+ 251.13234 154.3
[M]- 251.13344 154.3
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