CID 6320736

Schembl13788897

Structural Information

Molecular Formula
C15H9N5O4S2
SMILES
C1=CC(=CC=C1C2C3=C(NC(=S)N=C3)OC4=C2C(=O)NC(=S)N4)[N+](=O)[O-]
InChI
InChI=1S/C15H9N5O4S2/c21-11-10-9(6-1-3-7(4-2-6)20(22)23)8-5-16-14(25)18-12(8)24-13(10)19-15(26)17-11/h1-5,9H,(H,16,18,25)(H2,17,19,21,26)
InChIKey
IVYWIZUXPINSIS-UHFFFAOYSA-N
Compound name
9-(4-nitrophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),11-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

387.00958 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01686 175.7
[M+Na]+ 409.99880 185.2
[M-H]- 386.00230 176.1
[M+NH4]+ 405.04340 180.4
[M+K]+ 425.97274 171.4
[M+H-H2O]+ 370.00684 172.2
[M+HCOO]- 432.00778 179.1
[M+CH3COO]- 446.02343 204.4
[M+Na-2H]- 407.98425 183.6
[M]+ 387.00903 172.3
[M]- 387.01013 172.3
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.