CID 3062573

Brn 0175274

Structural Information

Molecular Formula
C8H12N2O2S
SMILES
CC(C)(C(=O)O)SC1=NC=CN1C
InChI
InChI=1S/C8H12N2O2S/c1-8(2,6(11)12)13-7-9-4-5-10(7)3/h4-5H,1-3H3,(H,11,12)
InChIKey
XOXWJADLBQYGID-UHFFFAOYSA-N
Compound name
2-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.06195 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.069226 144.0
[M+Na]+ 223.051168 152.9
[M-H]- 199.054674 144.4
[M+NH4]+ 218.095773 162.6
[M+K]+ 239.025108 150.9
[M+H-H2O]+ 183.059210 138.2
[M+HCOO]- 245.060151 158.4
[M+CH3COO]- 259.075801 180.4
[M+Na-2H]- 221.036616 145.3
[M]+ 200.06140142 147.1
[M]- 200.06249858 147.1
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.