CID 85946423

Carboxy molinate

Structural Information

Molecular Formula
C9H15NO3S
SMILES
C1CCCN(CC1)C(=O)SCC(=O)O
InChI
InChI=1S/C9H15NO3S/c11-8(12)7-14-9(13)10-5-3-1-2-4-6-10/h1-7H2,(H,11,12)
InChIKey
GDVBFDRCMUSJMV-UHFFFAOYSA-N
Compound name
2-(azepane-1-carbonylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

217.07727 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08455 144.2
[M+Na]+ 240.06649 145.7
[M-H]- 216.06999 145.0
[M+NH4]+ 235.11109 159.2
[M+K]+ 256.04043 149.0
[M+H-H2O]+ 200.07453 137.7
[M+HCOO]- 262.07547 154.9
[M+CH3COO]- 276.09112 182.8
[M+Na-2H]- 238.05194 143.3
[M]+ 217.07672 138.8
[M]- 217.07782 138.8
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.