CID 53212839

4h-thiochromeno[3,4-d][1,2]oxazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H7NO3S
SMILES
C1C2=C(C3=CC=CC=C3S1)ON=C2C(=O)O
InChI
InChI=1S/C11H7NO3S/c13-11(14)9-7-5-16-8-4-2-1-3-6(8)10(7)15-12-9/h1-4H,5H2,(H,13,14)
InChIKey
JADHPTURGVNTKZ-UHFFFAOYSA-N
Compound name
4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.01466 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.021936 144.9
[M+Na]+ 256.003878 155.0
[M-H]- 232.007384 149.0
[M+NH4]+ 251.048483 164.2
[M+K]+ 271.977818 152.5
[M+H-H2O]+ 216.011920 139.9
[M+HCOO]- 278.012861 159.2
[M+CH3COO]- 292.028511 158.0
[M+Na-2H]- 253.989326 150.0
[M]+ 233.01411142 148.2
[M]- 233.01520858 148.2
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