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]+ 234.02194 144.9
[M+Na]+ 256.00388 155.0
[M-H]- 232.00738 149.0
[M+NH4]+ 251.04848 164.2
[M+K]+ 271.97782 152.5
[M+H-H2O]+ 216.01192 139.9
[M+HCOO]- 278.01286 159.2
[M+CH3COO]- 292.02851 158.0
[M+Na-2H]- 253.98933 150.0
[M]+ 233.01411 148.2
[M]- 233.01521 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