CID 23372472

Tert-butyl 9-bromononanoate

Structural Information

Molecular Formula
C13H25BrO2
SMILES
CC(C)(C)OC(=O)CCCCCCCCBr
InChI
InChI=1S/C13H25BrO2/c1-13(2,3)16-12(15)10-8-6-4-5-7-9-11-14/h4-11H2,1-3H3
InChIKey
HRLVMKFWHUUVAP-UHFFFAOYSA-N
Compound name
tert-butyl 9-bromononanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

292.1038 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11108 167.5
[M+Na]+ 315.09302 176.1
[M-H]- 291.09652 169.7
[M+NH4]+ 310.13762 187.1
[M+K]+ 331.06696 165.2
[M+H-H2O]+ 275.10106 167.5
[M+HCOO]- 337.10200 184.8
[M+CH3COO]- 351.11765 200.4
[M+Na-2H]- 313.07847 171.3
[M]+ 292.10325 190.4
[M]- 292.10435 190.4
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