CID 392091

Nsc691901

Structural Information

Molecular Formula
C14H12N2O3S2
SMILES
C1=CC=C2C(=C1)OC3=C(S2(=O)=O)C=C(C=C3)CSC(=N)N
InChI
InChI=1S/C14H12N2O3S2/c15-14(16)20-8-9-5-6-11-13(7-9)21(17,18)12-4-2-1-3-10(12)19-11/h1-7H,8H2,(H3,15,16)
InChIKey
BLEYJQAHUQXBMS-UHFFFAOYSA-N
Compound name
(10,10-dioxophenoxathiin-2-yl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.02893 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03621 162.9
[M+Na]+ 343.01815 171.8
[M-H]- 319.02165 167.5
[M+NH4]+ 338.06275 179.6
[M+K]+ 358.99209 166.8
[M+H-H2O]+ 303.02619 157.0
[M+HCOO]- 365.02713 173.8
[M+CH3COO]- 379.04278 173.7
[M+Na-2H]- 341.00360 170.3
[M]+ 320.02838 165.4
[M]- 320.02948 165.4
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.