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]+ 174.00418 131.7
[M+Na]+ 195.98612 142.3
[M-H]- 171.98962 134.8
[M+NH4]+ 191.03072 153.7
[M+K]+ 211.96006 139.1
[M+H-H2O]+ 155.99416 126.4
[M+HCOO]- 217.99510 146.2
[M+CH3COO]- 232.01075 176.2
[M+Na-2H]- 193.97157 132.2
[M]+ 172.99635 136.0
[M]- 172.99745 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.