CID 5982090

Nsc 104126

Structural Information

Molecular Formula
C19H16N6O2
SMILES
C1=CC=C(C=C1)C2=C(C(=NC(=N2)N)N)N=C/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H16N6O2/c20-18-17(16(23-19(21)24-18)14-6-2-1-3-7-14)22-12-4-5-13-8-10-15(11-9-13)25(26)27/h1-12H,(H4,20,21,23,24)/b5-4+,22-12?
InChIKey
VSLWSTSTUSVHGC-HCPOURLOSA-N
Compound name
5-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.13348 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14076 183.3
[M+Na]+ 383.12270 188.9
[M-H]- 359.12620 191.1
[M+NH4]+ 378.16730 191.1
[M+K]+ 399.09664 178.1
[M+H-H2O]+ 343.13074 175.9
[M+HCOO]- 405.13168 209.0
[M+CH3COO]- 419.14733 217.5
[M+Na-2H]- 381.10815 190.4
[M]+ 360.13293 178.8
[M]- 360.13403 178.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.