CID 14335813

4,5-dimethylthiophene-3-carbaldehyde

Structural Information

Molecular Formula
C7H8OS
SMILES
CC1=C(SC=C1C=O)C
InChI
InChI=1S/C7H8OS/c1-5-6(2)9-4-7(5)3-8/h3-4H,1-2H3
InChIKey
QZBILYRKOIDVSF-UHFFFAOYSA-N
Compound name
4,5-dimethylthiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

140.02959 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.036866 125.2
[M+Na]+ 163.018808 136.0
[M-H]- 139.022314 130.2
[M+NH4]+ 158.063413 150.0
[M+K]+ 178.992748 133.9
[M+H-H2O]+ 123.026850 120.9
[M+HCOO]- 185.027791 146.3
[M+CH3COO]- 199.043441 172.7
[M+Na-2H]- 161.004256 127.4
[M]+ 140.02904142 129.0
[M]- 140.03013858 129.0
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