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]+ 201.06923 144.0
[M+Na]+ 223.05117 152.9
[M-H]- 199.05467 144.4
[M+NH4]+ 218.09577 162.6
[M+K]+ 239.02511 150.9
[M+H-H2O]+ 183.05921 138.2
[M+HCOO]- 245.06015 158.4
[M+CH3COO]- 259.07580 180.4
[M+Na-2H]- 221.03662 145.3
[M]+ 200.06140 147.1
[M]- 200.06250 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.