CID 3710536

5-butylthiophene-2-carbaldehyde

Structural Information

Molecular Formula
C9H12OS
SMILES
CCCCC1=CC=C(S1)C=O
InChI
InChI=1S/C9H12OS/c1-2-3-4-8-5-6-9(7-10)11-8/h5-7H,2-4H2,1H3
InChIKey
YVJZBWYUBZHTKJ-UHFFFAOYSA-N
Compound name
5-butylthiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

168.06088 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 135.3
[M+Na]+ 191.050098 144.4
[M-H]- 167.053604 139.5
[M+NH4]+ 186.094703 158.7
[M+K]+ 207.024038 141.8
[M+H-H2O]+ 151.058140 130.3
[M+HCOO]- 213.059081 155.8
[M+CH3COO]- 227.074731 177.6
[M+Na-2H]- 189.035546 137.0
[M]+ 168.06033142 139.4
[M]- 168.06142858 139.4
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