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

11
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

literature stripe

Patent stripe

patents stripe