CID 6320735

Schembl13788946

Structural Information

Molecular Formula
C19H11N7O6S3
SMILES
C1=CC(=CC=C1C2C3=C(NC(=S)NC3=O)OC4=C2C(=NC(=S)N4)SC5=NC(=CC(=O)N5)O)[N+](=O)[O-]
InChI
InChI=1S/C19H11N7O6S3/c27-8-5-9(28)21-19(20-8)35-16-12-10(6-1-3-7(4-2-6)26(30)31)11-13(29)22-17(33)23-14(11)32-15(12)24-18(34)25-16/h1-5,10H,(H,24,25,34)(H2,20,21,27,28)(H2,22,23,29,33)
InChIKey
XMDOBCKTLATFGD-UHFFFAOYSA-N
Compound name
11-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-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

528.9933 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.00058 199.0
[M+Na]+ 551.98252 207.1
[M-H]- 527.98602 197.0
[M+NH4]+ 547.02712 194.0
[M+K]+ 567.95646 190.0
[M+H-H2O]+ 511.99056 196.3
[M+HCOO]- 573.99150 193.1
[M+CH3COO]- 588.00715 227.0
[M+Na-2H]- 549.96797 207.8
[M]+ 528.99275 194.0
[M]- 528.99385 194.0
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

patents stripe