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]+ 300.12621 169.8
[M+Na]+ 322.10815 176.1
[M-H]- 298.11165 172.9
[M+NH4]+ 317.15275 180.1
[M+K]+ 338.08209 168.4
[M+H-H2O]+ 282.11619 159.0
[M+HCOO]- 344.11713 180.1
[M+CH3COO]- 358.13278 178.6
[M+Na-2H]- 320.09360 173.2
[M]+ 299.11838 166.2
[M]- 299.11948 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.