CID 11863571

745783-70-4

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

22
Patents

217.11028 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 147.8
[M+Na]+ 240.099498 153.7
[M-H]- 216.103004 155.3
[M+NH4]+ 235.144103 168.1
[M+K]+ 256.073438 151.3
[M+H-H2O]+ 200.107540 140.5
[M+HCOO]- 262.108481 173.8
[M+CH3COO]- 276.124131 189.9
[M+Na-2H]- 238.084946 152.1
[M]+ 217.10973142 147.3
[M]- 217.11082858 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