CID 3782736

1078724-86-3

Structural Information

Molecular Formula
C22H27N2O3S
SMILES
CC1=CC(=C(C=C1)C)N2CC([N+]3=C2SCCC3)(C4=CC(=C(C=C4)OC)OC)O
InChI
InChI=1S/C22H27N2O3S/c1-15-6-7-16(2)18(12-15)23-14-22(25,24-10-5-11-28-21(23)24)17-8-9-19(26-3)20(13-17)27-4/h6-9,12-13,25H,5,10-11,14H2,1-4H3/q+1
InChIKey
HKDJTIHDSXLDKN-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.17422 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18150 196.9
[M+Na]+ 422.16344 204.8
[M-H]- 398.16694 204.1
[M+NH4]+ 417.20804 209.9
[M+K]+ 438.13738 193.8
[M+H-H2O]+ 382.17148 190.7
[M+HCOO]- 444.17242 207.4
[M+CH3COO]- 458.18807 212.7
[M+Na-2H]- 420.14889 197.6
[M]+ 399.17367 198.6
[M]- 399.17477 198.6
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.