CID 236218

Nsc38397

Structural Information

Molecular Formula
C12H4N2O2S2
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SC#N)SC#N
InChI
InChI=1S/C12H4N2O2S2/c13-5-17-11-9(15)7-3-1-2-4-8(7)10(16)12(11)18-6-14/h1-4H
InChIKey
VIDLGTWTFGZJNO-UHFFFAOYSA-N
Compound name
(1,4-dioxo-3-thiocyanatonaphthalen-2-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.9714 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.97868 177.4
[M+Na]+ 294.96062 190.1
[M-H]- 270.96412 183.2
[M+NH4]+ 290.00522 190.2
[M+K]+ 310.93456 184.5
[M+H-H2O]+ 254.96866 163.8
[M+HCOO]- 316.96960 182.2
[M+CH3COO]- 330.98525 223.3
[M+Na-2H]- 292.94607 176.8
[M]+ 271.97085 172.7
[M]- 271.97195 172.7
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

No patent data available for this compound.