CID 11559666

Schembl3379813

Structural Information

Molecular Formula
C16H18N2O4S2
SMILES
CCCCN1C(=O)C2=C(C1=O)SC3=C(S2)C(=O)N(C3=O)CCCC
InChI
InChI=1S/C16H18N2O4S2/c1-3-5-7-17-13(19)9-10(14(17)20)24-12-11(23-9)15(21)18(16(12)22)8-6-4-2/h3-8H2,1-2H3
InChIKey
WSOKAUDHJKIJBQ-UHFFFAOYSA-N
Compound name
5,11-dibutyl-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

5
Patents

366.0708 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.07808 182.2
[M+Na]+ 389.06002 197.9
[M-H]- 365.06352 187.5
[M+NH4]+ 384.10462 200.2
[M+K]+ 405.03396 191.4
[M+H-H2O]+ 349.06806 178.0
[M+HCOO]- 411.06900 196.8
[M+CH3COO]- 425.08465 213.7
[M+Na-2H]- 387.04547 180.6
[M]+ 366.07025 196.8
[M]- 366.07135 196.8
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