CID 2402633

12-chloro-10-[(morpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene

Structural Information

Molecular Formula
C14H16ClN3OS
SMILES
C1CC2=C(C1)SC3=C2C(=NC(=N3)CN4CCOCC4)Cl
InChI
InChI=1S/C14H16ClN3OS/c15-13-12-9-2-1-3-10(9)20-14(12)17-11(16-13)8-18-4-6-19-7-5-18/h1-8H2
InChIKey
PVCNZGQERYMWPL-UHFFFAOYSA-N
Compound name
4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

309.07025 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07753 168.1
[M+Na]+ 332.05947 178.9
[M-H]- 308.06297 173.6
[M+NH4]+ 327.10407 185.2
[M+K]+ 348.03341 174.5
[M+H-H2O]+ 292.06751 161.3
[M+HCOO]- 354.06845 175.7
[M+CH3COO]- 368.08410 179.5
[M+Na-2H]- 330.04492 167.7
[M]+ 309.06970 171.6
[M]- 309.07080 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.