CID 2921179

223393-69-9

Structural Information

Molecular Formula
C15H9N5O5S2
SMILES
C1=CC(=CC=C1C2C3=C(NC(=S)NC3=O)OC4=C2C(=O)NC(=S)N4)[N+](=O)[O-]
InChI
InChI=1S/C15H9N5O5S2/c21-10-8-7(5-1-3-6(4-2-5)20(23)24)9-11(22)17-15(27)19-13(9)25-12(8)18-14(26)16-10/h1-4,7H,(H2,16,18,21,26)(H2,17,19,22,27)
InChIKey
UYLYXNZSRMQYRO-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)-diene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

403.00452 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.01180 179.3
[M+Na]+ 425.99374 188.7
[M-H]- 401.99724 178.6
[M+NH4]+ 421.03834 182.5
[M+K]+ 441.96768 174.2
[M+H-H2O]+ 386.00178 176.1
[M+HCOO]- 448.00272 181.3
[M+CH3COO]- 462.01837 205.4
[M+Na-2H]- 423.97919 186.6
[M]+ 403.00397 175.2
[M]- 403.00507 175.2
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.