CID 86691195

918305-73-4

Structural Information

Molecular Formula
C13H17BrN2O2
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@H]1C2=CN=C(C=C2)Br
InChI
InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-10-6-9(10)8-4-5-11(14)15-7-8/h4-5,7,9-10H,6H2,1-3H3,(H,16,17)/t9-,10+/m0/s1
InChIKey
JHMPRBHRNWAIBF-VHSXEESVSA-N
Compound name
tert-butyl N-[(1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

312.04733 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.054606 165.5
[M+Na]+ 335.036548 177.5
[M-H]- 311.040054 174.2
[M+NH4]+ 330.081153 178.5
[M+K]+ 351.010488 165.4
[M+H-H2O]+ 295.044590 163.9
[M+HCOO]- 357.045531 184.7
[M+CH3COO]- 371.061181 205.4
[M+Na-2H]- 333.021996 171.2
[M]+ 312.04678142 186.8
[M]- 312.04787858 186.8
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