CID 3069211

St 882

Structural Information

Molecular Formula
C22H26ClN5O
SMILES
CN(C)C1=CC=C(C=C1)C2=NC(=O)N(N=C2C3=CC=C(C=C3)N(C)C)CCCCl
InChI
InChI=1S/C22H26ClN5O/c1-26(2)18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)27(3)4)25-28(15-5-14-23)22(29)24-20/h6-13H,5,14-15H2,1-4H3
InChIKey
MNZFVKPWKWGSBM-UHFFFAOYSA-N
Compound name
2-(3-chloropropyl)-5,6-bis[4-(dimethylamino)phenyl]-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.1826 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18988 201.6
[M+Na]+ 434.17182 209.8
[M-H]- 410.17532 209.9
[M+NH4]+ 429.21642 209.6
[M+K]+ 450.14576 203.7
[M+H-H2O]+ 394.17986 188.9
[M+HCOO]- 456.18080 218.9
[M+CH3COO]- 470.19645 236.8
[M+Na-2H]- 432.15727 203.4
[M]+ 411.18205 208.2
[M]- 411.18315 208.2
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.