CID 16218387

1-(tert-butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Structural Information

Molecular Formula
C16H27BN2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2C)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C16H27BN2O4/c1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h1-9H3
InChIKey
GNLNGVZPEKSDAR-UHFFFAOYSA-N
Compound name
tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

203
Patents

322.2064 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.21368 167.5
[M+Na]+ 345.19562 177.6
[M-H]- 321.19912 174.3
[M+NH4]+ 340.24022 185.4
[M+K]+ 361.16956 178.9
[M+H-H2O]+ 305.20366 164.3
[M+HCOO]- 367.20460 183.9
[M+CH3COO]- 381.22025 208.8
[M+Na-2H]- 343.18107 169.5
[M]+ 322.20585 175.3
[M]- 322.20695 175.3
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