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]+ 432.11815 200.6
[M+Na]+ 454.10009 210.5
[M-H]- 430.10359 206.0
[M+NH4]+ 449.14469 208.1
[M+K]+ 470.07403 199.9
[M+H-H2O]+ 414.10813 194.6
[M+HCOO]- 476.10907 219.5
[M+CH3COO]- 490.12472 228.0
[M+Na-2H]- 452.08554 205.6
[M]+ 431.11032 206.2
[M]- 431.11142 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.