CID 13783

Dinobuton

Structural Information

Molecular Formula
C14H18N2O7
SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC(C)C
InChI
InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3
InChIKey
HDWLUGYOLUHEMN-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

16
References

29362
Patents

326.1114 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11868 173.9
[M+Na]+ 349.10062 188.1
[M-H]- 325.10412 181.7
[M+NH4]+ 344.14522 188.6
[M+K]+ 365.07456 170.2
[M+H-H2O]+ 309.10866 175.9
[M+HCOO]- 371.10960 193.5
[M+CH3COO]- 385.12525 198.9
[M+Na-2H]- 347.08607 176.6
[M]+ 326.11085 173.6
[M]- 326.11195 173.6
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