CID 693153

310390-60-4

Structural Information

Molecular Formula
C10H7ClO3S
SMILES
COC1=CC2=C(C=C1)C(=C(S2)C(=O)O)Cl
InChI
InChI=1S/C10H7ClO3S/c1-14-5-2-3-6-7(4-5)15-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
LEAIEMOBUHEQNT-UHFFFAOYSA-N
Compound name
3-chloro-6-methoxy-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

37
Patents

241.98044 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.98772 146.1
[M+Na]+ 264.96966 158.5
[M-H]- 240.97316 151.1
[M+NH4]+ 260.01426 168.1
[M+K]+ 280.94360 153.8
[M+H-H2O]+ 224.97770 142.8
[M+HCOO]- 286.97864 161.1
[M+CH3COO]- 300.99429 186.0
[M+Na-2H]- 262.95511 148.7
[M]+ 241.97989 154.2
[M]- 241.98099 154.2
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