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-bromopyridin-3-yl)cyclopropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

312.04733 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.05461 165.5
[M+Na]+ 335.03655 177.5
[M-H]- 311.04005 174.2
[M+NH4]+ 330.08115 178.5
[M+K]+ 351.01049 165.4
[M+H-H2O]+ 295.04459 163.9
[M+HCOO]- 357.04553 184.7
[M+CH3COO]- 371.06118 205.4
[M+Na-2H]- 333.02200 171.2
[M]+ 312.04678 186.8
[M]- 312.04788 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