CID 6474781

Schembl7337744

Structural Information

Molecular Formula
C17H18N2O2S
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(/C=C/C4=CC=CO4)O
InChI
InChI=1S/C17H18N2O2S/c20-15(9-8-12-5-4-10-21-12)14-11-18-17-19(14)13-6-2-1-3-7-16(13)22-17/h4-5,8-11,15,20H,1-3,6-7H2/b9-8+
InChIKey
YVCXXVZSRHUVKM-CMDGGOBGSA-N
Compound name
(E)-3-(furan-2-yl)-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

3
Patents

314.1089 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11618 175.1
[M+Na]+ 337.09812 183.8
[M-H]- 313.10162 183.4
[M+NH4]+ 332.14272 192.3
[M+K]+ 353.07206 182.8
[M+H-H2O]+ 297.10616 170.1
[M+HCOO]- 359.10710 190.3
[M+CH3COO]- 373.12275 186.3
[M+Na-2H]- 335.08357 173.0
[M]+ 314.10835 177.0
[M]- 314.10945 177.0
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.