CID 5279639

Chembl187508

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)SC(C)C(=O)O
InChI
InChI=1S/C14H12O4S/c1-7-11(15)9-5-3-4-6-10(9)12(16)13(7)19-8(2)14(17)18/h3-6,8H,1-2H3,(H,17,18)
InChIKey
WTHMUBUXTRZTIK-UHFFFAOYSA-N
Compound name
2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

276.04562 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 156.9
[M+Na]+ 299.03484 165.3
[M-H]- 275.03834 160.4
[M+NH4]+ 294.07944 174.1
[M+K]+ 315.00878 161.6
[M+H-H2O]+ 259.04288 151.3
[M+HCOO]- 321.04382 170.7
[M+CH3COO]- 335.05947 197.7
[M+Na-2H]- 297.02029 157.1
[M]+ 276.04507 160.5
[M]- 276.04617 160.5
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.