CID 82090

9-isothiocyanatoacridine

Structural Information

Molecular Formula
C14H8N2S
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N=C=S
InChI
InChI=1S/C14H8N2S/c17-9-15-14-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)14/h1-8H
InChIKey
NLSUMBWPPJUVST-UHFFFAOYSA-N
Compound name
9-isothiocyanatoacridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2524
Patents

236.04082 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04810 146.6
[M+Na]+ 259.03004 158.4
[M-H]- 235.03354 152.7
[M+NH4]+ 254.07464 166.5
[M+K]+ 275.00398 152.1
[M+H-H2O]+ 219.03808 139.2
[M+HCOO]- 281.03902 167.2
[M+CH3COO]- 295.05467 160.4
[M+Na-2H]- 257.01549 156.4
[M]+ 236.04027 150.5
[M]- 236.04137 150.5
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