CID 200968

1-propanol, 3,3'-(benzylimino)di-, dimethanesulfonate (ester), hydrochloride

Structural Information

Molecular Formula
C15H25NO6S2
SMILES
CS(=O)(=O)OCCCN(CCCOS(=O)(=O)C)CC1=CC=CC=C1
InChI
InChI=1S/C15H25NO6S2/c1-23(17,18)21-12-6-10-16(11-7-13-22-24(2,19)20)14-15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-14H2,1-2H3
InChIKey
HXBBIXGEGBTYNK-UHFFFAOYSA-N
Compound name
3-[benzyl(3-methylsulfonyloxypropyl)amino]propyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.11234 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.11962 187.4
[M+Na]+ 402.10156 191.6
[M-H]- 378.10506 190.6
[M+NH4]+ 397.14616 199.4
[M+K]+ 418.07550 188.3
[M+H-H2O]+ 362.10960 179.3
[M+HCOO]- 424.11054 199.2
[M+CH3COO]- 438.12619 215.3
[M+Na-2H]- 400.08701 190.3
[M]+ 379.11179 196.9
[M]- 379.11289 196.9
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.