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 152.1
[M+Na]+ 277.00605 163.4
[M-H]- 253.00955 156.8
[M+NH4]+ 272.05065 173.6
[M+K]+ 292.97999 158.2
[M+H-H2O]+ 237.01409 148.7
[M+HCOO]- 299.01503 165.1
[M+CH3COO]- 313.03068 190.8
[M+Na-2H]- 274.99150 152.4
[M]+ 254.01628 158.9
[M]- 254.01738 158.9
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