CID 6320728

Schembl13788947

Structural Information

Molecular Formula
C15H10N6O4S2
SMILES
C1=CC(=CC=C1C2C3=C(NC(=S)N=C3OC4=C2C(=O)NC(=S)N4)N)[N+](=O)[O-]
InChI
InChI=1S/C15H10N6O4S2/c16-10-8-7(5-1-3-6(4-2-5)21(23)24)9-11(22)18-15(27)20-13(9)25-12(8)19-14(26)17-10/h1-4,7H,(H3,16,17,19,26)(H2,18,20,22,27)
InChIKey
KULBCTZEYYMMFH-UHFFFAOYSA-N
Compound name
11-amino-9-(4-nitrophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

402.0205 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02778 178.8
[M+Na]+ 425.00972 188.0
[M-H]- 401.01322 178.8
[M+NH4]+ 420.05432 182.4
[M+K]+ 440.98366 173.7
[M+H-H2O]+ 385.01776 175.3
[M+HCOO]- 447.01870 182.3
[M+CH3COO]- 461.03435 210.4
[M+Na-2H]- 422.99517 186.5
[M]+ 402.01995 174.3
[M]- 402.02105 174.3
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.