CID 11773507

367252-09-3

Structural Information

Molecular Formula
C11H16N3OS
SMILES
CN1CCC[N+](=C1SC2=CC=CC=[N+]2[O-])C
InChI
InChI=1S/C11H16N3OS/c1-12-7-5-8-13(2)11(12)16-10-6-3-4-9-14(10)15/h3-4,6,9H,5,7-8H2,1-2H3/q+1
InChIKey
UZPBGZWZPAZUAU-UHFFFAOYSA-N
Compound name
1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

238.10141 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.108686 152.7
[M+Na]+ 261.090628 160.3
[M-H]- 237.094134 154.7
[M+NH4]+ 256.135233 165.7
[M+K]+ 277.064568 145.9
[M+H-H2O]+ 221.098670 151.5
[M+HCOO]- 283.099611 165.0
[M+CH3COO]- 297.115261 175.4
[M+Na-2H]- 259.076076 158.9
[M]+ 238.10086142 148.1
[M]- 238.10195858 148.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe