CID 216504

Homopentamethylenetetramine

Structural Information

Molecular Formula
C6H12N4O2S
SMILES
C1CN2CN3CN1CC(N2)S3(=O)=O
InChI
InChI=1S/C6H12N4O2S/c11-13(12)6-3-8-1-2-9(7-6)5-10(13)4-8/h6-7H,1-5H2
InChIKey
HTDZLTBICKNWLG-UHFFFAOYSA-N
Compound name
9lambda6-thia-1,3,6,7-tetrazatricyclo[4.3.1.13,8]undecane 9,9-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.0681 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07538 132.1
[M+Na]+ 227.05732 136.3
[M+NH4]+ 222.10192 138.9
[M+K]+ 243.03126 133.3
[M-H]- 203.06082 127.2
[M+Na-2H]- 225.04277 130.1
[M]+ 204.06755 131.5
[M]- 204.06865 131.5
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.