CID 467119

Schembl7338266

Structural Information

Molecular Formula
C19H21ClN2OS
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(CCC4=CC(=CC=C4)Cl)O
InChI
InChI=1S/C19H21ClN2OS/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
QNTKUKIQUHUVBS-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-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

360.10632 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11360 185.5
[M+Na]+ 383.09554 194.3
[M-H]- 359.09904 191.8
[M+NH4]+ 378.14014 201.5
[M+K]+ 399.06948 190.7
[M+H-H2O]+ 343.10358 178.9
[M+HCOO]- 405.10452 194.0
[M+CH3COO]- 419.12017 195.2
[M+Na-2H]- 381.08099 183.1
[M]+ 360.10577 186.8
[M]- 360.10687 186.8
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