CID 140182

1-naphthalenemethyl isothiocyanate

Structural Information

Molecular Formula
C12H9NS
SMILES
C1=CC=C2C(=C1)C=CC=C2CN=C=S
InChI
InChI=1S/C12H9NS/c14-9-13-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
InChIKey
JJMDUNWYBZCIKZ-UHFFFAOYSA-N
Compound name
1-(isothiocyanatomethyl)naphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

199.04558 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.05286 138.7
[M+Na]+ 222.03480 148.0
[M-H]- 198.03830 144.9
[M+NH4]+ 217.07940 160.3
[M+K]+ 238.00874 143.3
[M+H-H2O]+ 182.04284 132.5
[M+HCOO]- 244.04378 160.0
[M+CH3COO]- 258.05943 152.8
[M+Na-2H]- 220.02025 145.9
[M]+ 199.04503 140.9
[M]- 199.04613 140.9
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.