CID 467108

Schembl7329929

Structural Information

Molecular Formula
C17H18N2OS
SMILES
C1CC2=C(C1)SC3=NC=C(N23)C(CCC4=CC=CC=C4)O
InChI
InChI=1S/C17H18N2OS/c20-15(10-9-12-5-2-1-3-6-12)14-11-18-17-19(14)13-7-4-8-16(13)21-17/h1-3,5-6,11,15,20H,4,7-10H2
InChIKey
USRGYFQROFSLET-UHFFFAOYSA-N
Compound name
3-phenyl-1-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

298.11398 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12126 169.9
[M+Na]+ 321.10320 179.9
[M-H]- 297.10670 176.3
[M+NH4]+ 316.14780 190.4
[M+K]+ 337.07714 175.3
[M+H-H2O]+ 281.11124 164.4
[M+HCOO]- 343.11218 186.2
[M+CH3COO]- 357.12783 182.0
[M+Na-2H]- 319.08865 168.1
[M]+ 298.11343 174.4
[M]- 298.11453 174.4
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

patents stripe