CID 52617

1,5-diisothiocyanatonaphthalene

Structural Information

Molecular Formula
C12H6N2S2
SMILES
C1=CC2=C(C=CC=C2N=C=S)C(=C1)N=C=S
InChI
InChI=1S/C12H6N2S2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H
InChIKey
GDZKOGLUMKYXSW-UHFFFAOYSA-N
Compound name
1,5-diisothiocyanatonaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

241.99724 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00452 147.1
[M+Na]+ 264.98646 157.3
[M-H]- 240.98996 154.3
[M+NH4]+ 260.03106 167.4
[M+K]+ 280.96040 150.6
[M+H-H2O]+ 224.99450 140.4
[M+HCOO]- 286.99544 165.1
[M+CH3COO]- 301.01109 198.5
[M+Na-2H]- 262.97191 152.5
[M]+ 241.99669 150.0
[M]- 241.99779 150.0
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