CID 363542

Nsc628507

Structural Information

Molecular Formula
C19H16N2O3S2
SMILES
C1CC2C(C3=C(N2C1)C(=O)C4=CC=CC=C4C3=O)(C#N)C5SCCS5=O
InChI
InChI=1S/C19H16N2O3S2/c20-10-19(18-25-8-9-26(18)24)13-6-3-7-21(13)15-14(19)16(22)11-4-1-2-5-12(11)17(15)23/h1-2,4-5,13,18H,3,6-9H2
InChIKey
IPHUNVUCWFGDGB-UHFFFAOYSA-N
Compound name
2,9-dioxo-16-(1-oxo-1,3-dithiolan-2-yl)-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-16-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.06024 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06752 200.6
[M+Na]+ 407.04946 215.5
[M-H]- 383.05296 208.3
[M+NH4]+ 402.09406 220.9
[M+K]+ 423.02340 205.2
[M+H-H2O]+ 367.05750 192.0
[M+HCOO]- 429.05844 205.9
[M+CH3COO]- 443.07409 209.9
[M+Na-2H]- 405.03491 197.0
[M]+ 384.05969 199.3
[M]- 384.06079 199.3
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.