CID 11863571

(1s,2s)-(+)-2-benzyloxycyclopentyl isocyanate

Structural Information

Molecular Formula
C13H15NO2
SMILES
C1C[C@@H]([C@H](C1)OCC2=CC=CC=C2)N=C=O
InChI
InChI=1S/C13H15NO2/c15-10-14-12-7-4-8-13(12)16-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m0/s1
InChIKey
OBCLNTYESQZKFV-STQMWFEESA-N
Compound name
[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

217.11028 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 147.8
[M+Na]+ 240.09950 153.7
[M-H]- 216.10300 155.3
[M+NH4]+ 235.14410 168.1
[M+K]+ 256.07344 151.3
[M+H-H2O]+ 200.10754 140.5
[M+HCOO]- 262.10848 173.8
[M+CH3COO]- 276.12413 189.9
[M+Na-2H]- 238.08495 152.1
[M]+ 217.10973 147.3
[M]- 217.11083 147.3
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