CID 71632958

[1-(propan-2-yl)-1h-imidazol-2-yl]methanethiol

Structural Information

Molecular Formula
C7H12N2S
SMILES
CC(C)N1C=CN=C1CS
InChI
InChI=1S/C7H12N2S/c1-6(2)9-4-3-8-7(9)5-10/h3-4,6,10H,5H2,1-2H3
InChIKey
WRZKRBXIALJGSK-UHFFFAOYSA-N
Compound name
(1-propan-2-ylimidazol-2-yl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.07211 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.07939 131.7
[M+Na]+ 179.06133 141.3
[M-H]- 155.06483 133.5
[M+NH4]+ 174.10593 153.0
[M+K]+ 195.03527 139.8
[M+H-H2O]+ 139.06937 125.5
[M+HCOO]- 201.07031 148.9
[M+CH3COO]- 215.08596 176.7
[M+Na-2H]- 177.04678 133.0
[M]+ 156.07156 134.8
[M]- 156.07266 134.8
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.