CID 10234

Binapacryl

Structural Information

Molecular Formula
C15H18N2O6
SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C
InChI
InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3
InChIKey
ZRDUSMYWDRPZRM-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2
References

29653
Patents

322.1165 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12378 174.7
[M+Na]+ 345.10572 179.2
[M-H]- 321.10922 180.8
[M+NH4]+ 340.15032 187.6
[M+K]+ 361.07966 169.8
[M+H-H2O]+ 305.11376 176.9
[M+HCOO]- 367.11470 193.3
[M+CH3COO]- 381.13035 198.7
[M+Na-2H]- 343.09117 176.6
[M]+ 322.11595 172.8
[M]- 322.11705 172.8
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

patents stripe