CID 372533

Nsc647711

Structural Information

Molecular Formula
C8H5N7O3S
SMILES
C1=NN2C(=C1C(=O)O)NNC3=C2SC(=N)N=NC3=O
InChI
InChI=1S/C8H5N7O3S/c9-8-14-13-5(16)3-6(19-8)15-4(12-11-3)2(1-10-15)7(17)18/h1,9,11-12H,(H,17,18)
InChIKey
ALBZZYWXOXRMBW-UHFFFAOYSA-N
Compound name
13-imino-10-oxo-14-thia-2,3,7,8,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,11-tetraene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.01746 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.02474 161.1
[M+Na]+ 302.00668 172.6
[M-H]- 278.01018 158.9
[M+NH4]+ 297.05128 171.0
[M+K]+ 317.98062 170.8
[M+H-H2O]+ 262.01472 151.7
[M+HCOO]- 324.01566 170.3
[M+CH3COO]- 338.03131 170.2
[M+Na-2H]- 299.99213 165.0
[M]+ 279.01691 158.7
[M]- 279.01801 158.7
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.