CID 43502621

871809-53-9

Structural Information

Molecular Formula
C7H12N2OS
SMILES
CN1C=CN=C1CSCCO
InChI
InChI=1S/C7H12N2OS/c1-9-3-2-8-7(9)6-11-5-4-10/h2-3,10H,4-6H2,1H3
InChIKey
HAXVMBFSZXTNAE-UHFFFAOYSA-N
Compound name
2-[(1-methylimidazol-2-yl)methylsulfanyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.06703 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.074306 135.3
[M+Na]+ 195.056248 144.5
[M-H]- 171.059754 135.4
[M+NH4]+ 190.100853 155.2
[M+K]+ 211.030188 142.0
[M+H-H2O]+ 155.064290 129.0
[M+HCOO]- 217.065231 152.2
[M+CH3COO]- 231.080881 175.1
[M+Na-2H]- 193.041696 137.3
[M]+ 172.06648142 138.4
[M]- 172.06757858 138.4
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.