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]+ 234.09471 152.7
[M+Na]+ 256.07665 159.4
[M-H]- 232.08015 160.5
[M+NH4]+ 251.12125 173.3
[M+K]+ 272.05059 155.7
[M+H-H2O]+ 216.08469 145.9
[M+HCOO]- 278.08563 173.5
[M+CH3COO]- 292.10128 191.6
[M+Na-2H]- 254.06210 153.9
[M]+ 233.08688 153.3
[M]- 233.08798 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.