CID 6474778

Schembl7332828

Structural Information

Molecular Formula
C19H19FN2OS
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(/C=C/C4=CC=C(C=C4)F)O
InChI
InChI=1S/C19H19FN2OS/c20-14-9-6-13(7-10-14)8-11-17(23)16-12-21-19-22(16)15-4-2-1-3-5-18(15)24-19/h6-12,17,23H,1-5H2/b11-8+
InChIKey
JVBZBMRILNLJIG-DHZHZOJOSA-N
Compound name
(E)-3-(4-fluorophenyl)-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

342.1202 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12748 180.2
[M+Na]+ 365.10942 188.0
[M-H]- 341.11292 185.6
[M+NH4]+ 360.15402 195.9
[M+K]+ 381.08336 184.7
[M+H-H2O]+ 325.11746 173.1
[M+HCOO]- 387.11840 192.1
[M+CH3COO]- 401.13405 189.7
[M+Na-2H]- 363.09487 177.7
[M]+ 342.11965 178.2
[M]- 342.12075 178.2
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