CID 117119300

2-(4-chloro-1-benzothiophen-3-yl)acetic acid

Structural Information

Molecular Formula
C10H7ClO2S
SMILES
C1=CC2=C(C(=C1)Cl)C(=CS2)CC(=O)O
InChI
InChI=1S/C10H7ClO2S/c11-7-2-1-3-8-10(7)6(5-14-8)4-9(12)13/h1-3,5H,4H2,(H,12,13)
InChIKey
ZBULKKJLBKCGDG-UHFFFAOYSA-N
Compound name
2-(4-chloro-1-benzothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

225.98553 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.99281 143.6
[M+Na]+ 248.97475 155.4
[M-H]- 224.97825 148.2
[M+NH4]+ 244.01935 166.0
[M+K]+ 264.94869 150.1
[M+H-H2O]+ 208.98279 140.2
[M+HCOO]- 270.98373 158.4
[M+CH3COO]- 284.99938 182.8
[M+Na-2H]- 246.96020 146.6
[M]+ 225.98498 149.9
[M]- 225.98608 149.9
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

patents stripe