CID 22610271

5-chloro-4-methylthiophene-2-carbaldehyde

Structural Information

Molecular Formula
C6H5ClOS
SMILES
CC1=C(SC(=C1)C=O)Cl
InChI
InChI=1S/C6H5ClOS/c1-4-2-5(3-8)9-6(4)7/h2-3H,1H3
InChIKey
XYJKBLZSWUYADH-UHFFFAOYSA-N
Compound name
5-chloro-4-methylthiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

159.97496 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.98224 127.8
[M+Na]+ 182.96418 139.6
[M-H]- 158.96768 132.8
[M+NH4]+ 178.00878 152.5
[M+K]+ 198.93812 135.9
[M+H-H2O]+ 142.97222 124.5
[M+HCOO]- 204.97316 144.5
[M+CH3COO]- 218.98881 173.6
[M+Na-2H]- 180.94963 129.9
[M]+ 159.97441 132.8
[M]- 159.97551 132.8
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