CID 23353585

166591-31-7

Structural Information

Molecular Formula
C9H12OS
SMILES
CC(C)(C)C1=CC(=CS1)C=O
InChI
InChI=1S/C9H12OS/c1-9(2,3)8-4-7(5-10)6-11-8/h4-6H,1-3H3
InChIKey
DEWPYIZMKGTNJM-UHFFFAOYSA-N
Compound name
5-tert-butylthiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

168.06088 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 136.2
[M+Na]+ 191.050098 145.7
[M-H]- 167.053604 140.7
[M+NH4]+ 186.094703 159.7
[M+K]+ 207.024038 143.6
[M+H-H2O]+ 151.058140 131.8
[M+HCOO]- 213.059081 155.2
[M+CH3COO]- 227.074731 177.2
[M+Na-2H]- 189.035546 138.7
[M]+ 168.06033142 139.8
[M]- 168.06142858 139.8
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