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]+ 310.077526 168.1
[M+Na]+ 332.059468 178.9
[M-H]- 308.062974 173.6
[M+NH4]+ 327.104073 185.2
[M+K]+ 348.033408 174.5
[M+H-H2O]+ 292.067510 161.3
[M+HCOO]- 354.068451 175.7
[M+CH3COO]- 368.084101 179.5
[M+Na-2H]- 330.044916 167.7
[M]+ 309.06970142 171.6
[M]- 309.07079858 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.