CID 376768

Nsc657825

Structural Information

Molecular Formula
C13H21BrO3
SMILES
CCOC(=O)OC1C(C2CCC1(C2(C)C)C)Br
InChI
InChI=1S/C13H21BrO3/c1-5-16-11(15)17-10-9(14)8-6-7-13(10,4)12(8,2)3/h8-10H,5-7H2,1-4H3
InChIKey
XNKUKQNZIXMXIQ-UHFFFAOYSA-N
Compound name
(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0674 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07468 166.5
[M+Na]+ 327.05662 178.6
[M-H]- 303.06012 172.4
[M+NH4]+ 322.10122 194.4
[M+K]+ 343.03056 168.4
[M+H-H2O]+ 287.06466 169.8
[M+HCOO]- 349.06560 183.9
[M+CH3COO]- 363.08125 200.1
[M+Na-2H]- 325.04207 169.6
[M]+ 304.06685 188.5
[M]- 304.06795 188.5
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

No patent data available for this compound.