CID 5101518

855715-35-4

Structural Information

Molecular Formula
C10H6N2O2S
SMILES
C1=CC2=NC3=C(N2C=C1)C=C(S3)C(=O)O
InChI
InChI=1S/C10H6N2O2S/c13-10(14)7-5-6-9(15-7)11-8-3-1-2-4-12(6)8/h1-5H,(H,13,14)
InChIKey
DZJHCXAWQGHBST-UHFFFAOYSA-N
Compound name
5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

218.015 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.02228 142.9
[M+Na]+ 241.00422 156.4
[M+NH4]+ 236.04882 151.9
[M+K]+ 256.97816 152.1
[M-H]- 217.00772 144.0
[M+Na-2H]- 238.98967 148.1
[M]+ 218.01445 145.6
[M]- 218.01555 145.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.