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

42
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

literature stripe

Patent stripe

patents stripe