CID 7017447

Methyl 6-amino-3-chloro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C10H8ClNO2S
SMILES
COC(=O)C1=C(C2=C(S1)C=C(C=C2)N)Cl
InChI
InChI=1S/C10H8ClNO2S/c1-14-10(13)9-8(11)6-3-2-5(12)4-7(6)15-9/h2-4H,12H2,1H3
InChIKey
OHIDFXTUQYNDLX-UHFFFAOYSA-N
Compound name
methyl 6-amino-3-chloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

240.99643 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.00371 148.1
[M+Na]+ 263.98565 160.3
[M-H]- 239.98915 153.8
[M+NH4]+ 259.03025 170.3
[M+K]+ 279.95959 155.3
[M+H-H2O]+ 223.99369 144.2
[M+HCOO]- 285.99463 164.6
[M+CH3COO]- 300.01028 190.0
[M+Na-2H]- 261.97110 150.3
[M]+ 240.99588 154.8
[M]- 240.99698 154.8
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