CID 9619247

3-nitrobenzaldehyde {7-[(2z)-3-chloro-2-butenyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl}hydrazone

Structural Information

Molecular Formula
C18H18ClN7O4
SMILES
C/C(=C/CN1C2=C(N=C1N/N=C/C3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C18H18ClN7O4/c1-11(19)7-8-25-14-15(23(2)18(28)24(3)16(14)27)21-17(25)22-20-10-12-5-4-6-13(9-12)26(29)30/h4-7,9-10H,8H2,1-3H3,(H,21,22)/b11-7-,20-10+
InChIKey
KRVZVPVSLLQPFI-KBNINJOHSA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.11087 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.118146 200.6
[M+Na]+ 454.100088 210.5
[M-H]- 430.103594 206.0
[M+NH4]+ 449.144693 208.1
[M+K]+ 470.074028 199.9
[M+H-H2O]+ 414.108130 194.6
[M+HCOO]- 476.109071 219.5
[M+CH3COO]- 490.124721 228.0
[M+Na-2H]- 452.085536 205.6
[M]+ 431.11032142 206.2
[M]- 431.11141858 206.2
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.