CID 201983

14153-49-2

Structural Information

Molecular Formula
C17H18ClN3
SMILES
C[C@@H]1[C@H](N=C(NN1C)C2=CC=CC=C2Cl)C3=CC=CC=C3
InChI
InChI=1S/C17H18ClN3/c1-12-16(13-8-4-3-5-9-13)19-17(20-21(12)2)14-10-6-7-11-15(14)18/h3-12,16H,1-2H3,(H,19,20)/t12-,16+/m1/s1
InChIKey
SNJHDTZDLLDEOR-WBMJQRKESA-N
Compound name
(5R,6R)-3-(2-chlorophenyl)-1,6-dimethyl-5-phenyl-5,6-dihydro-2H-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.11893 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.126206 171.5
[M+Na]+ 322.108148 180.1
[M-H]- 298.111654 175.3
[M+NH4]+ 317.152753 182.6
[M+K]+ 338.082088 171.9
[M+H-H2O]+ 282.116190 161.0
[M+HCOO]- 344.117131 182.9
[M+CH3COO]- 358.132781 181.1
[M+Na-2H]- 320.093596 174.4
[M]+ 299.11838142 169.3
[M]- 299.11947858 169.3
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.