CID 15209600

3-butylthiophene-2-carbaldehyde

Structural Information

Molecular Formula
C9H12OS
SMILES
CCCCC1=C(SC=C1)C=O
InChI
InChI=1S/C9H12OS/c1-2-3-4-8-5-6-11-9(8)7-10/h5-7H,2-4H2,1H3
InChIKey
NQJJSJLPJFVZHC-UHFFFAOYSA-N
Compound name
3-butylthiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

168.06088 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 135.3
[M+Na]+ 191.05010 144.4
[M-H]- 167.05360 139.5
[M+NH4]+ 186.09470 158.7
[M+K]+ 207.02404 141.8
[M+H-H2O]+ 151.05814 130.3
[M+HCOO]- 213.05908 155.8
[M+CH3COO]- 227.07473 177.6
[M+Na-2H]- 189.03555 137.0
[M]+ 168.06033 139.4
[M]- 168.06143 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

No literature data available for this compound.

Patent stripe

patents stripe