CID 392974

Nsc694216

Structural Information

Molecular Formula
C18H15NO3SSe
SMILES
C1=CC=C(C=C1)S(=O)(=O)N=[Se](=O)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H15NO3SSe/c20-23(21,16-10-4-1-5-11-16)19-24(22,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKey
DJCICCDRKPPNOV-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.9938 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.00108 190.1
[M+Na]+ 427.98302 196.9
[M-H]- 403.98652 200.4
[M+NH4]+ 423.02762 202.7
[M+K]+ 443.95696 191.1
[M+H-H2O]+ 387.99106 180.4
[M+HCOO]- 449.99200 209.1
[M+CH3COO]- 464.00765 209.7
[M+Na-2H]- 425.96847 196.6
[M]+ 404.99325 191.6
[M]- 404.99435 191.6
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.