CID 5709013

20883-96-9

Structural Information

Molecular Formula
C8H8O2S
SMILES
COC(=O)/C=C/C1=CC=CS1
InChI
InChI=1S/C8H8O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h2-6H,1H3/b5-4+
InChIKey
HKVOGMDMMCLQFJ-SNAWJCMRSA-N
Compound name
methyl (E)-3-thiophen-2-ylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

168.0245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 135.4
[M+Na]+ 191.01372 144.0
[M-H]- 167.01722 139.5
[M+NH4]+ 186.05832 158.3
[M+K]+ 206.98766 142.0
[M+H-H2O]+ 151.02176 130.3
[M+HCOO]- 213.02270 155.6
[M+CH3COO]- 227.03835 174.0
[M+Na-2H]- 188.99917 137.1
[M]+ 168.02395 138.6
[M]- 168.02505 138.6
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