CID 28916976

2-(1,1-dioxido-1,2-thiazinan-2-yl)acetic acid

Structural Information

Molecular Formula
C6H11NO4S
SMILES
C1CCS(=O)(=O)N(C1)CC(=O)O
InChI
InChI=1S/C6H11NO4S/c8-6(9)5-7-3-1-2-4-12(7,10)11/h1-5H2,(H,8,9)
InChIKey
HQKJYAGNQSMRJK-UHFFFAOYSA-N
Compound name
2-(1,1-dioxothiazinan-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

193.04088 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.048156 136.2
[M+Na]+ 216.030098 143.2
[M-H]- 192.033604 136.8
[M+NH4]+ 211.074703 155.7
[M+K]+ 232.004038 141.8
[M+H-H2O]+ 176.038140 131.3
[M+HCOO]- 238.039081 149.6
[M+CH3COO]- 252.054731 174.6
[M+Na-2H]- 214.015546 139.2
[M]+ 193.04033142 135.4
[M]- 193.04142858 135.4
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

patents stripe