CID 99771163

Methyl 3-amino-7-bromo-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C10H8BrNO2S
SMILES
COC(=O)C1=C(C2=C(S1)C(=CC=C2)Br)N
InChI
InChI=1S/C10H8BrNO2S/c1-14-10(13)9-7(12)5-3-2-4-6(11)8(5)15-9/h2-4H,12H2,1H3
InChIKey
FVPGSXBSQPRCOL-UHFFFAOYSA-N
Compound name
methyl 3-amino-7-bromo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

284.94592 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.95320 147.1
[M+Na]+ 307.93514 161.6
[M-H]- 283.93864 155.2
[M+NH4]+ 302.97974 170.1
[M+K]+ 323.90908 149.6
[M+H-H2O]+ 267.94318 147.7
[M+HCOO]- 329.94412 165.9
[M+CH3COO]- 343.95977 195.9
[M+Na-2H]- 305.92059 151.5
[M]+ 284.94537 170.0
[M]- 284.94647 170.0
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