CID 7018252

(s)-(-)-1-phenylpropyl isothiocyanate

Structural Information

Molecular Formula
C10H11NS
SMILES
CC[C@@H](C1=CC=CC=C1)N=C=S
InChI
InChI=1S/C10H11NS/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m0/s1
InChIKey
KLNMIWGOGGBFNV-JTQLQIEISA-N
Compound name
[(1S)-1-isothiocyanatopropyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.06122 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06850 136.8
[M+Na]+ 200.05044 144.0
[M-H]- 176.05394 141.8
[M+NH4]+ 195.09504 157.8
[M+K]+ 216.02438 141.0
[M+H-H2O]+ 160.05848 130.5
[M+HCOO]- 222.05942 157.5
[M+CH3COO]- 236.07507 184.1
[M+Na-2H]- 198.03589 140.7
[M]+ 177.06067 138.2
[M]- 177.06177 138.2
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.