CID 11080

1-naphthyl isothiocyanate

Structural Information

Molecular Formula
C11H7NS
SMILES
C1=CC=C2C(=C1)C=CC=C2N=C=S
InChI
InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
InChIKey
JBDOSUUXMYMWQH-UHFFFAOYSA-N
Compound name
1-isothiocyanatonaphthalene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

531
References

2861
Patents

185.02992 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.037196 134.2
[M+Na]+ 208.019138 143.9
[M-H]- 184.022644 140.6
[M+NH4]+ 203.063743 156.3
[M+K]+ 223.993078 139.4
[M+H-H2O]+ 168.027180 128.2
[M+HCOO]- 230.028121 155.8
[M+CH3COO]- 244.043771 148.7
[M+Na-2H]- 206.004586 141.8
[M]+ 185.02937142 136.0
[M]- 185.03046858 136.0
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