CID 13756138

Tert-butyl 7-bromoheptanoate

Structural Information

Molecular Formula
C11H21BrO2
SMILES
CC(C)(C)OC(=O)CCCCCCBr
InChI
InChI=1S/C11H21BrO2/c1-11(2,3)14-10(13)8-6-4-5-7-9-12/h4-9H2,1-3H3
InChIKey
XZMQZUGTGFBLIP-UHFFFAOYSA-N
Compound name
tert-butyl 7-bromoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

264.07248 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07976 158.3
[M+Na]+ 287.06170 167.6
[M-H]- 263.06520 160.8
[M+NH4]+ 282.10630 178.9
[M+K]+ 303.03564 157.3
[M+H-H2O]+ 247.06974 158.6
[M+HCOO]- 309.07068 176.2
[M+CH3COO]- 323.08633 194.8
[M+Na-2H]- 285.04715 163.1
[M]+ 264.07193 180.4
[M]- 264.07303 180.4
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