CID 16228350

3-chloro-6-(propan-2-yl)-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H11ClO2S
SMILES
CC(C)C1=CC2=C(C=C1)C(=C(S2)C(=O)O)Cl
InChI
InChI=1S/C12H11ClO2S/c1-6(2)7-3-4-8-9(5-7)16-11(10(8)13)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKey
GIZXOXIJEGTACR-UHFFFAOYSA-N
Compound name
3-chloro-6-propan-2-yl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

254.01683 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.02411 153.0
[M+Na]+ 277.00605 166.3
[M+NH4]+ 272.05065 162.3
[M+K]+ 292.97999 159.5
[M-H]- 253.00955 154.9
[M+Na-2H]- 274.99150 157.7
[M]+ 254.01628 156.2
[M]- 254.01738 156.2
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