CID 44557750

1-tert-butyl 2-methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrrole-1,2-dicarboxylate

Structural Information

Molecular Formula
C17H26BNO6
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C(=C2)C(=O)OC)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H26BNO6/c1-15(2,3)23-14(21)19-10-11(9-12(19)13(20)22-8)18-24-16(4,5)17(6,7)25-18/h9-10H,1-8H3
InChIKey
IKRSLFIYLPMLIF-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

351.1853 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19258 173.0
[M+Na]+ 374.17452 181.4
[M-H]- 350.17802 180.7
[M+NH4]+ 369.21912 190.5
[M+K]+ 390.14846 183.8
[M+H-H2O]+ 334.18256 170.6
[M+HCOO]- 396.18350 189.9
[M+CH3COO]- 410.19915 211.5
[M+Na-2H]- 372.15997 175.0
[M]+ 351.18475 181.8
[M]- 351.18585 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe