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

1308
Patents

219.10414 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.11142 150.3
[M+Na]+ 242.09336 154.1
[M-H]- 218.09686 149.0
[M+NH4]+ 237.13796 167.4
[M+K]+ 258.06730 152.3
[M+H-H2O]+ 202.10140 143.9
[M+HCOO]- 264.10234 166.6
[M+CH3COO]- 278.11799 194.2
[M+Na-2H]- 240.07881 150.4
[M]+ 219.10359 149.2
[M]- 219.10469 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.