CID 299248

2-dibenzothiophenebutanoic acid

Structural Information

Molecular Formula
C16H14O2S
SMILES
C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)CCCC(=O)O
InChI
InChI=1S/C16H14O2S/c17-16(18)7-3-4-11-8-9-15-13(10-11)12-5-1-2-6-14(12)19-15/h1-2,5-6,8-10H,3-4,7H2,(H,17,18)
InChIKey
FMTLTRCPMNZQGB-UHFFFAOYSA-N
Compound name
4-dibenzothiophen-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

270.07144 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07872 159.6
[M+Na]+ 293.06066 169.5
[M-H]- 269.06416 164.5
[M+NH4]+ 288.10526 180.2
[M+K]+ 309.03460 164.0
[M+H-H2O]+ 253.06870 154.4
[M+HCOO]- 315.06964 176.9
[M+CH3COO]- 329.08529 172.3
[M+Na-2H]- 291.04611 163.2
[M]+ 270.07089 165.0
[M]- 270.07199 165.0
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.