CID 9797017

Gw274150

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

1212
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

literature stripe

Patent stripe

patents stripe