CID 7016322

(s)-(+)-1-indanyl isothiocyanate

Structural Information

Molecular Formula
C10H9NS
SMILES
C1CC2=CC=CC=C2[C@H]1N=C=S
InChI
InChI=1S/C10H9NS/c12-7-11-10-6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-6H2/t10-/m0/s1
InChIKey
YQGGEOQEFFXRLO-JTQLQIEISA-N
Compound name
(1S)-1-isothiocyanato-2,3-dihydro-1H-indene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

175.04558 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.05286 134.7
[M+Na]+ 198.03480 144.0
[M-H]- 174.03830 141.0
[M+NH4]+ 193.07940 159.1
[M+K]+ 214.00874 140.4
[M+H-H2O]+ 158.04284 129.5
[M+HCOO]- 220.04378 156.0
[M+CH3COO]- 234.05943 149.3
[M+Na-2H]- 196.02025 139.2
[M]+ 175.04503 135.8
[M]- 175.04613 135.8
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