CID 467116

Schembl7329714

Structural Information

Molecular Formula
C19H21FN2OS
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(CCC4=CC(=CC=C4)F)O
InChI
InChI=1S/C19H21FN2OS/c20-14-6-4-5-13(11-14)9-10-17(23)16-12-21-19-22(16)15-7-2-1-3-8-18(15)24-19/h4-6,11-12,17,23H,1-3,7-10H2
InChIKey
DNTXAHGNOIGINO-UHFFFAOYSA-N
Compound name
3-(3-fluorophenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

344.13586 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14314 180.0
[M+Na]+ 367.12508 187.4
[M-H]- 343.12858 185.3
[M+NH4]+ 362.16968 195.6
[M+K]+ 383.09902 184.6
[M+H-H2O]+ 327.13312 172.8
[M+HCOO]- 389.13406 191.7
[M+CH3COO]- 403.14971 189.5
[M+Na-2H]- 365.11053 177.5
[M]+ 344.13531 178.6
[M]- 344.13641 178.6
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