CID 79911

3-methyl-2-thiophenecarboxaldehyde

Structural Information

Molecular Formula
C6H6OS
SMILES
CC1=C(SC=C1)C=O
InChI
InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3
InChIKey
BSQKBHXYEKVKMN-UHFFFAOYSA-N
Compound name
3-methylthiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1552
Patents

126.01394 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.02122 123.9
[M+Na]+ 149.00316 135.8
[M+NH4]+ 144.04776 133.8
[M+K]+ 164.97710 129.1
[M-H]- 125.00666 126.0
[M+Na-2H]- 146.98861 129.6
[M]+ 126.01339 126.6
[M]- 126.01449 126.6
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