CID 15363017

916834-37-2

Structural Information

Molecular Formula
C11H8O2S
SMILES
C1=CC=C2C(=C1)C(=CS2)/C=C/C(=O)O
InChI
InChI=1S/C11H8O2S/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-7H,(H,12,13)/b6-5+
InChIKey
OCCNZXOFXUAHOB-AATRIKPKSA-N
Compound name
(E)-3-(1-benzothiophen-3-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

204.0245 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.03178 141.8
[M+Na]+ 227.01372 152.1
[M-H]- 203.01722 146.0
[M+NH4]+ 222.05832 164.0
[M+K]+ 242.98766 147.5
[M+H-H2O]+ 187.02176 137.2
[M+HCOO]- 249.02270 161.1
[M+CH3COO]- 263.03835 179.3
[M+Na-2H]- 224.99917 145.3
[M]+ 204.02395 145.3
[M]- 204.02505 145.3
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