CID 5493789

Nsc613702

Structural Information

Molecular Formula
C21H19N7O2
SMILES
C/C(=N/NC(=O)C1=CC=NC=C1)/C2=NC(=CC=C2)/C(=N/NC(=O)C3=CC=NC=C3)/C
InChI
InChI=1S/C21H19N7O2/c1-14(25-27-20(29)16-6-10-22-11-7-16)18-4-3-5-19(24-18)15(2)26-28-21(30)17-8-12-23-13-9-17/h3-13H,1-2H3,(H,27,29)(H,28,30)/b25-14-,26-15+
InChIKey
MYOXIVVMXFXRIM-ACZYEWCVSA-N
Compound name
N-[(E)-1-[6-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]pyridin-2-yl]ethylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

401.16003 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16731 194.0
[M+Na]+ 424.14925 196.8
[M-H]- 400.15275 201.9
[M+NH4]+ 419.19385 199.3
[M+K]+ 440.12319 192.9
[M+H-H2O]+ 384.15729 180.7
[M+HCOO]- 446.15823 217.4
[M+CH3COO]- 460.17388 235.0
[M+Na-2H]- 422.13470 199.9
[M]+ 401.15948 192.9
[M]- 401.16058 192.9
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

No patent data available for this compound.