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]+ 217.10053 145.2
[M+Na]+ 239.08247 146.6
[M-H]- 215.08597 146.2
[M+NH4]+ 234.12707 160.0
[M+K]+ 255.05641 149.9
[M+H-H2O]+ 199.09051 138.0
[M+HCOO]- 261.09145 157.7
[M+CH3COO]- 275.10710 186.6
[M+Na-2H]- 237.06792 145.5
[M]+ 216.09270 139.7
[M]- 216.09380 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.