CID 53230022

(2s)-2-amino-5-[(aminocarbonyl)amino]pentanethioic acid

Structural Information

Molecular Formula
C6H13N3O2S
SMILES
C(C[C@@H](C(=O)S)N)CNC(=O)N
InChI
InChI=1S/C6H13N3O2S/c7-4(5(10)12)2-1-3-9-6(8)11/h4H,1-3,7H2,(H,10,12)(H3,8,9,11)/t4-/m0/s1
InChIKey
VFTIJOHMEIZFTN-BYPYZUCNSA-N
Compound name
(2S)-2-amino-5-(carbamoylamino)pentanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

784
Patents

191.07285 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.08013 142.1
[M+Na]+ 214.06207 146.2
[M-H]- 190.06557 141.0
[M+NH4]+ 209.10667 160.1
[M+K]+ 230.03601 144.8
[M+H-H2O]+ 174.07011 135.4
[M+HCOO]- 236.07105 159.5
[M+CH3COO]- 250.08670 188.8
[M+Na-2H]- 212.04752 141.0
[M]+ 191.07230 140.1
[M]- 191.07340 140.1
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

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