CID 4167257

1106748-92-8

Structural Information

Molecular Formula
C20H22N3O3S
SMILES
CC1=CC(=C(C=C1)C)N2CC([N+]3=C2SCCC3)(C4=CC(=CC=C4)[N+](=O)[O-])O
InChI
InChI=1S/C20H22N3O3S/c1-14-7-8-15(2)18(11-14)21-13-20(24,22-9-4-10-27-19(21)22)16-5-3-6-17(12-16)23(25)26/h3,5-8,11-12,24H,4,9-10,13H2,1-2H3/q+1
InChIKey
MDNGUIPIZNVGKV-UHFFFAOYSA-N
Compound name
1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-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

384.13818 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14546 190.7
[M+Na]+ 407.12740 196.0
[M-H]- 383.13090 197.5
[M+NH4]+ 402.17200 202.5
[M+K]+ 423.10134 180.7
[M+H-H2O]+ 367.13544 188.6
[M+HCOO]- 429.13638 202.0
[M+CH3COO]- 443.15203 203.5
[M+Na-2H]- 405.11285 195.2
[M]+ 384.13763 186.4
[M]- 384.13873 186.4
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.