CID 105447455

2418730-61-5

Structural Information

Molecular Formula
C7H15NO3S
SMILES
C1CS(=O)(=O)CCC1(CN)CO
InChI
InChI=1S/C7H15NO3S/c8-5-7(6-9)1-3-12(10,11)4-2-7/h9H,1-6,8H2
InChIKey
RFIICBFKCVSKRM-UHFFFAOYSA-N
Compound name
[4-(aminomethyl)-1,1-dioxothian-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.07727 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.08455 137.2
[M+Na]+ 216.06649 143.9
[M-H]- 192.06999 138.6
[M+NH4]+ 211.11109 159.6
[M+K]+ 232.04043 141.6
[M+H-H2O]+ 176.07453 133.6
[M+HCOO]- 238.07547 152.4
[M+CH3COO]- 252.09112 176.9
[M+Na-2H]- 214.05194 141.7
[M]+ 193.07672 134.9
[M]- 193.07782 134.9
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.