CID 211778

23569-77-9

Structural Information

Molecular Formula
C17H18ClN3
SMILES
CC1C(N=C(NN1C)C2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C17H18ClN3/c1-12-16(13-6-4-3-5-7-13)19-17(20-21(12)2)14-8-10-15(18)11-9-14/h3-12,16H,1-2H3,(H,19,20)
InChIKey
RJTWYMNCIBSECT-UHFFFAOYSA-N
Compound name
3-(4-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]+ 300.12621 171.5
[M+Na]+ 322.10815 180.1
[M-H]- 298.11165 175.3
[M+NH4]+ 317.15275 182.6
[M+K]+ 338.08209 171.9
[M+H-H2O]+ 282.11619 161.0
[M+HCOO]- 344.11713 182.9
[M+CH3COO]- 358.13278 181.1
[M+Na-2H]- 320.09360 174.4
[M]+ 299.11838 169.3
[M]- 299.11948 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

patents stripe