CID 97110

2-naphthoylmethyl thiocyanate

Structural Information

Molecular Formula
C13H9NOS
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CSC#N
InChI
InChI=1S/C13H9NOS/c14-9-16-8-13(15)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8H2
InChIKey
FGMSBOSKVIWYEW-UHFFFAOYSA-N
Compound name
(2-naphthalen-2-yl-2-oxoethyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

227.04048 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04776 155.5
[M+Na]+ 250.02970 166.6
[M-H]- 226.03320 159.9
[M+NH4]+ 245.07430 173.4
[M+K]+ 266.00364 160.6
[M+H-H2O]+ 210.03774 143.2
[M+HCOO]- 272.03868 169.7
[M+CH3COO]- 286.05433 200.3
[M+Na-2H]- 248.01515 159.3
[M]+ 227.03993 153.1
[M]- 227.04103 153.1
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