CID 18218217

Schembl21828691

Structural Information

Molecular Formula
C9H18N2O3S
SMILES
CCC(C)C(C(=O)NC(CS)C(=O)O)N
InChI
InChI=1S/C9H18N2O3S/c1-3-5(2)7(10)8(12)11-6(4-15)9(13)14/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
JSZMKEYEVLDPDO-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

234.10382 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.11110 155.8
[M+Na]+ 257.09304 158.4
[M-H]- 233.09654 153.4
[M+NH4]+ 252.13764 171.8
[M+K]+ 273.06698 157.5
[M+H-H2O]+ 217.10108 149.4
[M+HCOO]- 279.10202 168.6
[M+CH3COO]- 293.11767 194.8
[M+Na-2H]- 255.07849 151.3
[M]+ 234.10327 155.1
[M]- 234.10437 155.1
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