CID 3051985

St 746

Structural Information

Molecular Formula
C18H17ClN4O
SMILES
CN1C(=O)N=C(C(=N1)C2=CC=C(C=C2)N(C)C)C3=CC=CC=C3Cl
InChI
InChI=1S/C18H17ClN4O/c1-22(2)13-10-8-12(9-11-13)16-17(20-18(24)23(3)21-16)14-6-4-5-7-15(14)19/h4-11H,1-3H3
InChIKey
IYRHVCFRUVIDGW-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1091 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11638 179.9
[M+Na]+ 363.09832 190.8
[M-H]- 339.10182 187.6
[M+NH4]+ 358.14292 190.6
[M+K]+ 379.07226 184.2
[M+H-H2O]+ 323.10636 168.6
[M+HCOO]- 385.10730 197.1
[M+CH3COO]- 399.12295 191.0
[M+Na-2H]- 361.08377 183.9
[M]+ 340.10855 184.5
[M]- 340.10965 184.5
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