CID 3763863

874787-48-1

Structural Information

Molecular Formula
C8H4N2O2S2
SMILES
C1=CSC2=NC3=C(N21)C=C(S3)C(=O)O
InChI
InChI=1S/C8H4N2O2S2/c11-7(12)5-3-4-6(14-5)9-8-10(4)1-2-13-8/h1-3H,(H,11,12)
InChIKey
YVAYRVRJROAHIC-UHFFFAOYSA-N
Compound name
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.97142 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97870 144.8
[M+Na]+ 246.96064 160.3
[M-H]- 222.96414 149.6
[M+NH4]+ 242.00524 169.2
[M+K]+ 262.93458 157.2
[M+H-H2O]+ 206.96868 142.4
[M+HCOO]- 268.96962 160.5
[M+CH3COO]- 282.98527 160.0
[M+Na-2H]- 244.94609 145.7
[M]+ 223.97087 153.7
[M]- 223.97197 153.7
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.