CID 6451507

8-hydroxypenillic acid

Structural Information

Molecular Formula
C9H12N2O5S
SMILES
CC1(C(N2C(S1)C(NC2=O)C(=O)O)C(=O)O)C
InChI
InChI=1S/C9H12N2O5S/c1-9(2)4(7(14)15)11-5(17-9)3(6(12)13)10-8(11)16/h3-5H,1-2H3,(H,10,16)(H,12,13)(H,14,15)
InChIKey
RXVCHKFNBPFYCC-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

260.0467 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.053976 155.0
[M+Na]+ 283.035918 163.4
[M-H]- 259.039424 153.5
[M+NH4]+ 278.080523 174.3
[M+K]+ 299.009858 160.9
[M+H-H2O]+ 243.043960 152.3
[M+HCOO]- 305.044901 163.8
[M+CH3COO]- 319.060551 186.4
[M+Na-2H]- 281.021366 152.1
[M]+ 260.04615142 155.2
[M]- 260.04724858 155.2
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

patents stripe