CID 735949

874-83-9

Structural Information

Molecular Formula
C8H8OS
SMILES
CC(=O)/C=C/C1=CC=CS1
InChI
InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+
InChIKey
CIMALVIHZVKKPE-SNAWJCMRSA-N
Compound name
(E)-4-thiophen-2-ylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

152.02959 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.03687 131.6
[M+Na]+ 175.01881 140.2
[M-H]- 151.02231 135.8
[M+NH4]+ 170.06341 155.2
[M+K]+ 190.99275 137.8
[M+H-H2O]+ 135.02685 126.6
[M+HCOO]- 197.02779 151.5
[M+CH3COO]- 211.04344 172.8
[M+Na-2H]- 173.00426 133.2
[M]+ 152.02904 133.5
[M]- 152.03014 133.5
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