CID 76052

Ethyl 2-thiophenecarboxylate

Structural Information

Molecular Formula
C7H8O2S
SMILES
CCOC(=O)C1=CC=CS1
InChI
InChI=1S/C7H8O2S/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
InChIKey
JZGZKRJVTIRPOK-UHFFFAOYSA-N
Compound name
ethyl thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1104
Patents

156.0245 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 131.5
[M+Na]+ 179.01372 140.1
[M-H]- 155.01722 135.7
[M+NH4]+ 174.05832 154.9
[M+K]+ 194.98766 139.0
[M+H-H2O]+ 139.02176 126.5
[M+HCOO]- 201.02270 151.8
[M+CH3COO]- 215.03835 172.6
[M+Na-2H]- 176.99917 133.7
[M]+ 156.02395 135.2
[M]- 156.02505 135.2
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