CID 2759752

Methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C10H8FNO2S
SMILES
COC(=O)C1=C(C2=C(C=CC=C2S1)F)N
InChI
InChI=1S/C10H8FNO2S/c1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h2-4H,12H2,1H3
InChIKey
WOWVQQVKSSAEDP-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

225.02597 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03325 143.2
[M+Na]+ 248.01519 154.7
[M-H]- 224.01869 147.5
[M+NH4]+ 243.05979 165.1
[M+K]+ 263.98913 151.0
[M+H-H2O]+ 208.02323 137.4
[M+HCOO]- 270.02417 163.3
[M+CH3COO]- 284.03982 189.0
[M+Na-2H]- 246.00064 145.4
[M]+ 225.02542 146.9
[M]- 225.02652 146.9
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