CID 13287174

2-isothiocyanatoquinoline

Structural Information

Molecular Formula
C10H6N2S
SMILES
C1=CC=C2C(=C1)C=CC(=N2)N=C=S
InChI
InChI=1S/C10H6N2S/c13-7-11-10-6-5-8-3-1-2-4-9(8)12-10/h1-6H
InChIKey
FNUDXAPMFSIHFG-UHFFFAOYSA-N
Compound name
2-isothiocyanatoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

186.02516 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.03244 134.3
[M+Na]+ 209.01438 144.4
[M-H]- 185.01788 139.3
[M+NH4]+ 204.05898 155.0
[M+K]+ 224.98832 140.0
[M+H-H2O]+ 169.02242 127.5
[M+HCOO]- 231.02336 155.0
[M+CH3COO]- 245.03901 148.4
[M+Na-2H]- 206.99983 142.4
[M]+ 186.02461 136.2
[M]- 186.02571 136.2
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