CID 11768659

3-thiophenepropanal

Structural Information

Molecular Formula
C7H8OS
SMILES
C1=CSC=C1CCC=O
InChI
InChI=1S/C7H8OS/c8-4-1-2-7-3-5-9-6-7/h3-6H,1-2H2
InChIKey
QDTQNHLHBKGUBF-UHFFFAOYSA-N
Compound name
3-thiophen-3-ylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

140.02959 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.036866 127.1
[M+Na]+ 163.018808 136.1
[M-H]- 139.022314 131.3
[M+NH4]+ 158.063413 151.2
[M+K]+ 178.992748 134.1
[M+H-H2O]+ 123.026850 122.2
[M+HCOO]- 185.027791 148.2
[M+CH3COO]- 199.043441 170.6
[M+Na-2H]- 161.004256 130.4
[M]+ 140.02904142 130.1
[M]- 140.03013858 130.1
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