CID 9797803

Cindunistat

Structural Information

Molecular Formula
C8H17N3O2S
SMILES
CC(=NCCSC[C@@](C)(C(=O)O)N)N
InChI
InChI=1S/C8H17N3O2S/c1-6(9)11-3-4-14-5-8(2,10)7(12)13/h3-5,10H2,1-2H3,(H2,9,11)(H,12,13)/t8-/m0/s1
InChIKey
NWBJAUFHPXRBKI-QMMMGPOBSA-N
Compound name
(2R)-2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1331
Patents

219.10414 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.111416 150.3
[M+Na]+ 242.093358 154.1
[M-H]- 218.096864 149.0
[M+NH4]+ 237.137963 167.4
[M+K]+ 258.067298 152.3
[M+H-H2O]+ 202.101400 143.9
[M+HCOO]- 264.102341 166.6
[M+CH3COO]- 278.117991 194.2
[M+Na-2H]- 240.078806 150.4
[M]+ 219.10359142 149.2
[M]- 219.10468858 149.2
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.