CID 71310651

2-ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Structural Information

Molecular Formula
C7H8BNO4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C#C
InChI
InChI=1S/C7H8BNO4/c1-3-8-12-6(10)4-9(2)5-7(11)13-8/h1H,4-5H2,2H3
InChIKey
NHVZIRZCTRJEFP-UHFFFAOYSA-N
Compound name
2-ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

181.05464 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.06192 144.1
[M+Na]+ 204.04386 147.6
[M+NH4]+ 199.08846 145.2
[M+K]+ 220.01780 146.8
[M-H]- 180.04736 142.4
[M+Na-2H]- 202.02931 145.4
[M]+ 181.05409 143.8
[M]- 181.05519 143.8
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