CID 2733604

2002-22-4

Structural Information

Molecular Formula
C6H9N3O2S
SMILES
C1=C(NC(=S)N1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1
InChIKey
FVNKWWBXNSNIAR-BYPYZUCNSA-N
Compound name
(2S)-2-amino-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

633
Patents

187.04155 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.04883 138.8
[M+Na]+ 210.03077 146.2
[M-H]- 186.03427 135.8
[M+NH4]+ 205.07537 155.4
[M+K]+ 226.00471 141.8
[M+H-H2O]+ 170.03881 132.7
[M+HCOO]- 232.03975 151.8
[M+CH3COO]- 246.05540 173.8
[M+Na-2H]- 208.01622 137.8
[M]+ 187.04100 134.7
[M]- 187.04210 134.7
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

patents stripe