CID 3064587

Brn 5520873

Structural Information

Molecular Formula
C9H16N2O2S
SMILES
C1CCC(=NCC1)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C9H16N2O2S/c12-9(13)7(6-14)11-8-4-2-1-3-5-10-8/h7,14H,1-6H2,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKey
JEQZPYVEFTZNOQ-ZETCQYMHSA-N
Compound name
(2R)-3-sulfanyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.09325 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.100526 145.2
[M+Na]+ 239.082468 146.6
[M-H]- 215.085974 146.2
[M+NH4]+ 234.127073 160.0
[M+K]+ 255.056408 149.9
[M+H-H2O]+ 199.090510 138.0
[M+HCOO]- 261.091451 157.7
[M+CH3COO]- 275.107101 186.6
[M+Na-2H]- 237.067916 145.5
[M]+ 216.09270142 139.7
[M]- 216.09379858 139.7
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.