CID 20213666

5-isobutylthiophene-2-carbaldehyde

Structural Information

Molecular Formula
C9H12OS
SMILES
CC(C)CC1=CC=C(S1)C=O
InChI
InChI=1S/C9H12OS/c1-7(2)5-8-3-4-9(6-10)11-8/h3-4,6-7H,5H2,1-2H3
InChIKey
WWHUUTRXFJQXOB-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

168.06088 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 135.9
[M+Na]+ 191.050098 144.6
[M-H]- 167.053604 140.1
[M+NH4]+ 186.094703 159.1
[M+K]+ 207.024038 142.5
[M+H-H2O]+ 151.058140 130.9
[M+HCOO]- 213.059081 155.2
[M+CH3COO]- 227.074731 178.4
[M+Na-2H]- 189.035546 136.4
[M]+ 168.06033142 139.3
[M]- 168.06142858 139.3
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