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 152.8
[M+Na]+ 227.05732 162.3
[M-H]- 203.06082 148.6
[M+NH4]+ 222.10192 171.3
[M+K]+ 243.03126 158.4
[M+H-H2O]+ 187.06536 148.6
[M+HCOO]- 249.06630 154.5
[M+CH3COO]- 263.08195 160.6
[M+Na-2H]- 225.04277 162.8
[M]+ 204.06755 153.1
[M]- 204.06865 153.1
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.