CID 752696

2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C8H13NO4S
SMILES
C1COCCN1C(=O)CSCC(=O)O
InChI
InChI=1S/C8H13NO4S/c10-7(5-14-6-8(11)12)9-1-3-13-4-2-9/h1-6H2,(H,11,12)
InChIKey
ULQYCYTYVTVVBO-UHFFFAOYSA-N
Compound name
2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.05653 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06381 146.7
[M+Na]+ 242.04575 150.9
[M-H]- 218.04925 147.2
[M+NH4]+ 237.09035 161.6
[M+K]+ 258.01969 150.6
[M+H-H2O]+ 202.05379 140.2
[M+HCOO]- 264.05473 157.7
[M+CH3COO]- 278.07038 180.8
[M+Na-2H]- 240.03120 147.6
[M]+ 219.05598 146.3
[M]- 219.05708 146.3
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.