CID 619692

Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C12H10FNO2S
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)F)N
InChI
InChI=1S/C12H10FNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
InChIKey
YIBRKYVKVWTHEM-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

74
Patents

251.04163 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04891 152.5
[M+Na]+ 274.03085 162.1
[M-H]- 250.03435 158.6
[M+NH4]+ 269.07545 171.9
[M+K]+ 290.00479 158.1
[M+H-H2O]+ 234.03889 145.4
[M+HCOO]- 296.03983 172.1
[M+CH3COO]- 310.05548 193.4
[M+Na-2H]- 272.01630 151.9
[M]+ 251.04108 154.0
[M]- 251.04218 154.0
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