CID 266944

Nsc105900

Structural Information

Molecular Formula
C16H12O3S
SMILES
C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)C(=O)CCC(=O)O
InChI
InChI=1S/C16H12O3S/c17-13(6-8-16(18)19)10-5-7-15-12(9-10)11-3-1-2-4-14(11)20-15/h1-5,7,9H,6,8H2,(H,18,19)
InChIKey
UBCRYOFHBJOPSS-UHFFFAOYSA-N
Compound name
4-dibenzothiophen-2-yl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

284.05072 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05800 162.8
[M+Na]+ 307.03994 172.2
[M-H]- 283.04344 167.6
[M+NH4]+ 302.08454 182.4
[M+K]+ 323.01388 167.3
[M+H-H2O]+ 267.04798 157.5
[M+HCOO]- 329.04892 179.3
[M+CH3COO]- 343.06457 175.0
[M+Na-2H]- 305.02539 165.4
[M]+ 284.05017 168.2
[M]- 284.05127 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe