CID 3069212

St 883

Structural Information

Molecular Formula
C27H28N6O3
SMILES
CN(C)C1=CC=C(C=C1)C2=NC(=O)N(N=C2C3=CC=C(C=C3)N(C)C)CCOC(=O)C4=CN=CC=C4
InChI
InChI=1S/C27H28N6O3/c1-31(2)22-11-7-19(8-12-22)24-25(20-9-13-23(14-10-20)32(3)4)30-33(27(35)29-24)16-17-36-26(34)21-6-5-15-28-18-21/h5-15,18H,16-17H2,1-4H3
InChIKey
BPCNBQYJFHJETQ-UHFFFAOYSA-N
Compound name
2-[5,6-bis[4-(dimethylamino)phenyl]-3-oxo-1,2,4-triazin-2-yl]ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.2223 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.22958 220.0
[M+Na]+ 507.21152 225.7
[M-H]- 483.21502 230.0
[M+NH4]+ 502.25612 221.4
[M+K]+ 523.18546 220.6
[M+H-H2O]+ 467.21956 204.6
[M+HCOO]- 529.22050 239.2
[M+CH3COO]- 543.23615 250.2
[M+Na-2H]- 505.19697 221.9
[M]+ 484.22175 224.6
[M]- 484.22285 224.6
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.