CID 68686

51527-19-6

Structural Information

Molecular Formula
C11H9ClO2S
SMILES
CC1=C(SC2=C1C=C(C=C2)Cl)CC(=O)O
InChI
InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey
QNJIHQOPIPJYLU-UHFFFAOYSA-N
Compound name
2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

69
Patents

240.00117 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.00845 147.7
[M+Na]+ 262.99039 159.9
[M-H]- 238.99389 152.5
[M+NH4]+ 258.03499 169.8
[M+K]+ 278.96433 154.3
[M+H-H2O]+ 222.99843 144.3
[M+HCOO]- 284.99937 162.1
[M+CH3COO]- 299.01502 186.9
[M+Na-2H]- 260.97584 149.5
[M]+ 240.00062 154.7
[M]- 240.00172 154.7
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