CID 3066785

111218-75-8

Structural Information

Molecular Formula
C17H14ClN7O6
SMILES
C1CN(CCN1C2=NC3=C(C(=C(C=C3C(=N2)N)[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)C4=CC=CO4
InChI
InChI=1S/C17H14ClN7O6/c18-12-10(24(27)28)8-9-13(14(12)25(29)30)20-17(21-15(9)19)23-5-3-22(4-6-23)16(26)11-2-1-7-31-11/h1-2,7-8H,3-6H2,(H2,19,20,21)
InChIKey
MAAPNJREWZCIGO-UHFFFAOYSA-N
Compound name
[4-(4-amino-7-chloro-6,8-dinitroquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.0694 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.07668 198.3
[M+Na]+ 470.05862 201.8
[M-H]- 446.06212 204.2
[M+NH4]+ 465.10322 200.4
[M+K]+ 486.03256 190.0
[M+H-H2O]+ 430.06666 195.5
[M+HCOO]- 492.06760 210.0
[M+CH3COO]- 506.08325 218.5
[M+Na-2H]- 468.04407 205.4
[M]+ 447.06885 195.2
[M]- 447.06995 195.2
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.