CID 173321

74912-42-8

Structural Information

Molecular Formula
C15H28BrNO5
SMILES
CCCCCCCCCC(=O)OC(C)C(C(C)O)([N+](=O)[O-])Br
InChI
InChI=1S/C15H28BrNO5/c1-4-5-6-7-8-9-10-11-14(19)22-13(3)15(16,12(2)18)17(20)21/h12-13,18H,4-11H2,1-3H3
InChIKey
JLPOMTDHZCNARV-UHFFFAOYSA-N
Compound name
(3-bromo-4-hydroxy-3-nitropentan-2-yl) decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.11508 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12236 189.3
[M+Na]+ 404.10430 219.0
[M-H]- 380.10780 210.5
[M+NH4]+ 399.14890 217.5
[M+K]+ 420.07824 180.3
[M+H-H2O]+ 364.11234 192.2
[M+HCOO]- 426.11328 220.3
[M+CH3COO]- 440.12893 207.9
[M+Na-2H]- 402.08975 190.6
[M]+ 381.11453 209.4
[M]- 381.11563 209.4
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