CID 5708253

2-acetamido-3-(thiophen-2-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CC(=O)N/C(=C\C1=CC=CS1)/C(=O)O
InChI
InChI=1S/C9H9NO3S/c1-6(11)10-8(9(12)13)5-7-3-2-4-14-7/h2-5H,1H3,(H,10,11)(H,12,13)/b8-5-
InChIKey
GIYLBBHMKLRLOF-YVMONPNESA-N
Compound name
(Z)-2-acetamido-3-thiophen-2-ylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

10
Patents

211.03032 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03760 147.4
[M+Na]+ 234.01954 153.5
[M-H]- 210.02304 149.8
[M+NH4]+ 229.06414 167.0
[M+K]+ 249.99348 151.0
[M+H-H2O]+ 194.02758 141.7
[M+HCOO]- 256.02852 164.9
[M+CH3COO]- 270.04417 182.2
[M+Na-2H]- 232.00499 146.5
[M]+ 211.02977 147.7
[M]- 211.03087 147.7
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