CID 3034194

Usaf ms-1

Structural Information

Molecular Formula
C9H16N2O4S
SMILES
C(CC(=O)O)CNC(=S)NCCCC(=O)O
InChI
InChI=1S/C9H16N2O4S/c12-7(13)3-1-5-10-9(16)11-6-2-4-8(14)15/h1-6H2,(H,12,13)(H,14,15)(H2,10,11,16)
InChIKey
QGOUKPVFYZACRU-UHFFFAOYSA-N
Compound name
4-(3-carboxypropylcarbamothioylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.08308 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09036 156.4
[M+Na]+ 271.07230 159.2
[M-H]- 247.07580 152.9
[M+NH4]+ 266.11690 171.4
[M+K]+ 287.04624 156.5
[M+H-H2O]+ 231.08034 149.8
[M+HCOO]- 293.08128 170.9
[M+CH3COO]- 307.09693 191.7
[M+Na-2H]- 269.05775 155.0
[M]+ 248.08253 156.7
[M]- 248.08363 156.7
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.