CID 21097244

149806-15-5

Structural Information

Molecular Formula
C6H8N2OS
SMILES
CN1C=C(N=C1SC)C=O
InChI
InChI=1S/C6H8N2OS/c1-8-3-5(4-9)7-6(8)10-2/h3-4H,1-2H3
InChIKey
BAKUMPJETCOHIU-UHFFFAOYSA-N
Compound name
1-methyl-2-methylsulfanylimidazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

156.03574 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.043016 129.1
[M+Na]+ 179.024958 140.5
[M-H]- 155.028464 131.3
[M+NH4]+ 174.069563 150.6
[M+K]+ 194.998898 138.5
[M+H-H2O]+ 139.033000 123.2
[M+HCOO]- 201.033941 148.1
[M+CH3COO]- 215.049591 175.0
[M+Na-2H]- 177.010406 131.4
[M]+ 156.03519142 133.5
[M]- 156.03628858 133.5
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