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

20
Patents

168.06088 Da
Monoisotopic Mass

3.3
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

No literature data available for this compound.

Patent stripe

patents stripe