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

literature stripe

Patent stripe

patents stripe