CID 9797017

210354-22-6

Structural Information

Molecular Formula
C8H17N3O2S
SMILES
CC(=NCCSCC[C@@H](C(=O)O)N)N
InChI
InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
InChIKey
MOLOJNHYNHBPCW-ZETCQYMHSA-N
Compound name
(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

1336
Patents

219.10414 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.11142 150.8
[M+Na]+ 242.09336 153.9
[M-H]- 218.09686 149.3
[M+NH4]+ 237.13796 167.6
[M+K]+ 258.06730 152.1
[M+H-H2O]+ 202.10140 143.7
[M+HCOO]- 264.10234 167.5
[M+CH3COO]- 278.11799 194.8
[M+Na-2H]- 240.07881 148.8
[M]+ 219.10359 149.5
[M]- 219.10469 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.