CID 11595247

Schembl175121

Structural Information

Molecular Formula
C14H14N2O4S2
SMILES
CCCN1C(=O)C2=C(C1=O)SC3=C(S2)C(=O)N(C3=O)CCC
InChI
InChI=1S/C14H14N2O4S2/c1-3-5-15-11(17)7-8(12(15)18)22-10-9(21-7)13(19)16(6-4-2)14(10)20/h3-6H2,1-2H3
InChIKey
RECOSKKLYBYRTE-UHFFFAOYSA-N
Compound name
5,11-dipropyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

70
Patents

338.0395 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.04678 173.6
[M+Na]+ 361.02872 190.3
[M-H]- 337.03222 179.3
[M+NH4]+ 356.07332 192.8
[M+K]+ 377.00266 184.2
[M+H-H2O]+ 321.03676 169.8
[M+HCOO]- 383.03770 188.9
[M+CH3COO]- 397.05335 208.1
[M+Na-2H]- 359.01417 172.9
[M]+ 338.03895 187.7
[M]- 338.04005 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe