CID 124511780

2-[(thiophen-3-yl)methylidene]butanal

Structural Information

Molecular Formula
C9H10OS
SMILES
CC/C(=C\C1=CSC=C1)/C=O
InChI
InChI=1S/C9H10OS/c1-2-8(6-10)5-9-3-4-11-7-9/h3-7H,2H2,1H3/b8-5+
InChIKey
PXFUNUAAGVHVOT-VMPITWQZSA-N
Compound name
(2E)-2-(thiophen-3-ylmethylidene)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.04524 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.052516 136.2
[M+Na]+ 189.034458 144.4
[M-H]- 165.037964 140.1
[M+NH4]+ 184.079063 159.2
[M+K]+ 205.008398 141.7
[M+H-H2O]+ 149.042500 131.0
[M+HCOO]- 211.043441 155.8
[M+CH3COO]- 225.059091 175.8
[M+Na-2H]- 187.019906 137.3
[M]+ 166.04469142 138.5
[M]- 166.04578858 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.