CID 6474780

(e)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5h-cyclohepta[[?]]imidazo[[?]]thiazol-3-yl)prop-2-en-1-ol

Structural Information

Molecular Formula
C20H22N2O2S
SMILES
COC1=CC=C(C=C1)/C=C/C(C2=CN=C3N2C4=C(S3)CCCCC4)O
InChI
InChI=1S/C20H22N2O2S/c1-24-15-10-7-14(8-11-15)9-12-18(23)17-13-21-20-22(17)16-5-3-2-4-6-19(16)25-20/h7-13,18,23H,2-6H2,1H3/b12-9+
InChIKey
UFFRYFZKCVZLQK-FMIVXFBMSA-N
Compound name
(E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14748 187.0
[M+Na]+ 377.12942 194.0
[M-H]- 353.13292 193.5
[M+NH4]+ 372.17402 202.1
[M+K]+ 393.10336 191.6
[M+H-H2O]+ 337.13746 180.5
[M+HCOO]- 399.13840 199.6
[M+CH3COO]- 413.15405 196.3
[M+Na-2H]- 375.11487 184.5
[M]+ 354.13965 187.3
[M]- 354.14075 187.3
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.