CID 13312911

(((chloro-3 phenyl)-4-piperazinyl-1)-3 propyl)-3-3h-thieno(2,3-d)triazine-1,2,3 one-4 hcl

Structural Information

Molecular Formula
C18H20ClN5OS
SMILES
C1CN(CCN1CCCN2C(=O)C3=C(N=N2)SC=C3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H20ClN5OS/c19-14-3-1-4-15(13-14)23-10-8-22(9-11-23)6-2-7-24-18(25)16-5-12-26-17(16)20-21-24/h1,3-5,12-13H,2,6-11H2
InChIKey
ASPGTUFLTQHSDY-UHFFFAOYSA-N
Compound name
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thieno[2,3-d]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.1077 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.11498 189.1
[M+Na]+ 412.09692 199.7
[M-H]- 388.10042 193.2
[M+NH4]+ 407.14152 198.1
[M+K]+ 428.07086 191.3
[M+H-H2O]+ 372.10496 178.1
[M+HCOO]- 434.10590 195.4
[M+CH3COO]- 448.12155 197.7
[M+Na-2H]- 410.08237 188.9
[M]+ 389.10715 192.6
[M]- 389.10825 192.6
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

No patent data available for this compound.