CID 15889790

Methyl 2-amino-4-(hydroxymethyl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C7H9NO3S
SMILES
COC(=O)C1=C(SC=C1CO)N
InChI
InChI=1S/C7H9NO3S/c1-11-7(10)5-4(2-9)3-12-6(5)8/h3,9H,2,8H2,1H3
InChIKey
WDTXYGRDVUHVRQ-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-(hydroxymethyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

187.03032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03760 137.8
[M+Na]+ 210.01954 146.4
[M-H]- 186.02304 140.5
[M+NH4]+ 205.06414 158.9
[M+K]+ 225.99348 144.2
[M+H-H2O]+ 170.02758 132.7
[M+HCOO]- 232.02852 156.9
[M+CH3COO]- 246.04417 178.5
[M+Na-2H]- 208.00499 137.9
[M]+ 187.02977 139.9
[M]- 187.03087 139.9
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