CID 2736997

5-(methylsulfanyl)thiophene-2-carbaldehyde

Structural Information

Molecular Formula
C6H6OS2
SMILES
CSC1=CC=C(S1)C=O
InChI
InChI=1S/C6H6OS2/c1-8-6-3-2-5(4-7)9-6/h2-4H,1H3
InChIKey
RKXYTFTZODXDEF-UHFFFAOYSA-N
Compound name
5-methylsulfanylthiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

200
Patents

157.98601 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.99329 128.4
[M+Na]+ 180.97523 139.0
[M-H]- 156.97873 132.9
[M+NH4]+ 176.01983 152.2
[M+K]+ 196.94917 135.7
[M+H-H2O]+ 140.98327 123.9
[M+HCOO]- 202.98421 144.0
[M+CH3COO]- 216.99986 173.7
[M+Na-2H]- 178.96068 129.1
[M]+ 157.98546 132.3
[M]- 157.98656 132.3
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