CID 119056807

5-[(methylsulfanyl)methyl]-1,3-thiazole-2-carbaldehyde

Structural Information

Molecular Formula
C6H7NOS2
SMILES
CSCC1=CN=C(S1)C=O
InChI
InChI=1S/C6H7NOS2/c1-9-4-5-2-7-6(3-8)10-5/h2-3H,4H2,1H3
InChIKey
XWAJCKHVMRMGOS-UHFFFAOYSA-N
Compound name
5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.9969 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.004176 131.7
[M+Na]+ 195.986118 142.3
[M-H]- 171.989624 134.8
[M+NH4]+ 191.030723 153.7
[M+K]+ 211.960058 139.1
[M+H-H2O]+ 155.994160 126.4
[M+HCOO]- 217.995101 146.2
[M+CH3COO]- 232.010751 176.2
[M+Na-2H]- 193.971566 132.2
[M]+ 172.99635142 136.0
[M]- 172.99744858 136.0
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

No patent data available for this compound.