CID 219546

1-amino-2,4-naphthalenedithiocyanate

Structural Information

Molecular Formula
C12H7N3S2
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N)SC#N)SC#N
InChI
InChI=1S/C12H7N3S2/c13-6-16-10-5-11(17-7-14)12(15)9-4-2-1-3-8(9)10/h1-5H,15H2
InChIKey
MUJSUITXGNCDIS-UHFFFAOYSA-N
Compound name
(1-amino-4-thiocyanatonaphthalen-2-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.00815 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.01543 176.2
[M+Na]+ 279.99737 188.3
[M-H]- 256.00087 181.2
[M+NH4]+ 275.04197 189.0
[M+K]+ 295.97131 182.4
[M+H-H2O]+ 240.00541 162.3
[M+HCOO]- 302.00635 181.4
[M+CH3COO]- 316.02200 183.0
[M+Na-2H]- 277.98282 176.0
[M]+ 257.00760 170.0
[M]- 257.00870 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe