CID 529398

2-methylthiophene-3-carbaldehyde

Structural Information

Molecular Formula
C6H6OS
SMILES
CC1=C(C=CS1)C=O
InChI
InChI=1S/C6H6OS/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
InChIKey
NSYHYZOBGJOIMD-UHFFFAOYSA-N
Compound name
2-methylthiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

126.01394 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.02122 121.6
[M+Na]+ 149.00316 132.0
[M-H]- 125.00666 126.4
[M+NH4]+ 144.04776 146.6
[M+K]+ 164.97710 130.2
[M+H-H2O]+ 109.01120 117.2
[M+HCOO]- 171.01214 143.1
[M+CH3COO]- 185.02779 168.6
[M+Na-2H]- 146.98861 124.9
[M]+ 126.01339 124.6
[M]- 126.01449 124.6
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