CID 320850

65726-67-2

Structural Information

Molecular Formula
C14H12O4S
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)SCCCC(=O)O
InChI
InChI=1S/C14H12O4S/c15-11-8-12(19-7-3-6-13(16)17)14(18)10-5-2-1-4-9(10)11/h1-2,4-5,8H,3,6-7H2,(H,16,17)
InChIKey
BEFRYHVAAGJUCX-UHFFFAOYSA-N
Compound name
4-(1,4-dioxonaphthalen-2-yl)sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.04562 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 157.9
[M+Na]+ 299.03484 165.9
[M-H]- 275.03834 161.0
[M+NH4]+ 294.07944 174.9
[M+K]+ 315.00878 161.5
[M+H-H2O]+ 259.04288 151.9
[M+HCOO]- 321.04382 172.8
[M+CH3COO]- 335.05947 195.5
[M+Na-2H]- 297.02029 159.8
[M]+ 276.04507 161.6
[M]- 276.04617 161.6
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.