CID 90755

Brn 1590084

Structural Information

Molecular Formula
C18H20ClN3
SMILES
CC1CN(NC(=N1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C18H20ClN3/c1-13-12-22(2)21-18(20-13)17(14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)
InChIKey
IQFMEXHXCCJRKA-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)-phenylmethyl]-1,5-dimethyl-5,6-dihydro-2H-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.13458 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14186 174.7
[M+Na]+ 336.12380 181.6
[M-H]- 312.12730 178.0
[M+NH4]+ 331.16840 184.8
[M+K]+ 352.09774 173.6
[M+H-H2O]+ 296.13184 163.9
[M+HCOO]- 358.13278 184.7
[M+CH3COO]- 372.14843 183.4
[M+Na-2H]- 334.10925 176.8
[M]+ 313.13403 171.9
[M]- 313.13513 171.9
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

patents stripe