CID 363253

Nsc628001

Structural Information

Molecular Formula
C18H15NO2SSe
SMILES
CC12C3C(C(=O)N(C3=O)C4=CC=CC=C4)C(S1)(C5=C[Se]C=C25)C
InChI
InChI=1S/C18H15NO2SSe/c1-17-11-8-23-9-12(11)18(2,22-17)14-13(17)15(20)19(16(14)21)10-6-4-3-5-7-10/h3-9,13-14H,1-2H3
InChIKey
UTEGUNTXHZFYQL-UHFFFAOYSA-N
Compound name
1,7-dimethyl-10-phenyl-13-thia-4-selena-10-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-9,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.99887 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00615 188.5
[M+Na]+ 411.98809 201.2
[M-H]- 387.99159 197.1
[M+NH4]+ 407.03269 216.7
[M+K]+ 427.96203 195.7
[M+H-H2O]+ 371.99613 185.8
[M+HCOO]- 433.99707 203.7
[M+CH3COO]- 448.01272 201.0
[M+Na-2H]- 409.97354 185.4
[M]+ 388.99832 195.1
[M]- 388.99942 195.1
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.