CID 11863568

737000-91-8

Structural Information

Molecular Formula
C13H15NOS
SMILES
C1C[C@@H]([C@H](C1)OCC2=CC=CC=C2)N=C=S
InChI
InChI=1S/C13H15NOS/c16-10-14-12-7-4-8-13(12)15-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m0/s1
InChIKey
XPXSISUCDSDZAB-STQMWFEESA-N
Compound name
[(1S,2S)-2-isothiocyanatocyclopentyl]oxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.08743 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.094706 152.7
[M+Na]+ 256.076648 159.4
[M-H]- 232.080154 160.5
[M+NH4]+ 251.121253 173.3
[M+K]+ 272.050588 155.7
[M+H-H2O]+ 216.084690 145.9
[M+HCOO]- 278.085631 173.5
[M+CH3COO]- 292.101281 191.6
[M+Na-2H]- 254.062096 153.9
[M]+ 233.08688142 153.3
[M]- 233.08797858 153.3
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

No patent data available for this compound.