CID 90754

22201-94-1

Structural Information

Molecular Formula
C17H18ClN3
SMILES
CN1CCN=C(N1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H18ClN3/c1-21-12-11-19-17(20-21)16(13-5-3-2-4-6-13)14-7-9-15(18)10-8-14/h2-10,16H,11-12H2,1H3,(H,19,20)
InChIKey
MNWSPCCGBNBSCU-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)-phenylmethyl]-1-methyl-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.126206 169.8
[M+Na]+ 322.108148 176.1
[M-H]- 298.111654 172.9
[M+NH4]+ 317.152753 180.1
[M+K]+ 338.082088 168.4
[M+H-H2O]+ 282.116190 159.0
[M+HCOO]- 344.117131 180.1
[M+CH3COO]- 358.132781 178.6
[M+Na-2H]- 320.093596 173.2
[M]+ 299.11838142 166.2
[M]- 299.11947858 166.2
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.