CID 179342

Atibeprone

Structural Information

Molecular Formula
C17H18N2O3S
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=NN=C(S3)C(C)C)C
InChI
InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3
InChIKey
HQTNJPCZUQAYAB-UHFFFAOYSA-N
Compound name
3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

330.10382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11110 175.6
[M+Na]+ 353.09304 188.1
[M-H]- 329.09654 183.2
[M+NH4]+ 348.13764 190.0
[M+K]+ 369.06698 184.4
[M+H-H2O]+ 313.10108 168.1
[M+HCOO]- 375.10202 192.4
[M+CH3COO]- 389.11767 188.3
[M+Na-2H]- 351.07849 176.5
[M]+ 330.10327 185.6
[M]- 330.10437 185.6
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.