CID 155543840

Chembl4525803

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
C1[C@@H](NC(=S)N1CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C11H12N2O2S/c14-10(15)7-13-6-9(12-11(13)16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1
InChIKey
BBZLFCNNUNCGQT-SECBINFHSA-N
Compound name
2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.06195 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06923 152.2
[M+Na]+ 259.05117 159.6
[M-H]- 235.05467 153.7
[M+NH4]+ 254.09577 168.1
[M+K]+ 275.02511 154.6
[M+H-H2O]+ 219.05921 145.4
[M+HCOO]- 281.06015 164.7
[M+CH3COO]- 295.07580 183.2
[M+Na-2H]- 257.03662 150.7
[M]+ 236.06140 149.5
[M]- 236.06250 149.5
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

No patent data available for this compound.