CID 6445361

34210-02-1

Structural Information

Molecular Formula
C12H13N3O6
SMILES
CC1=C(C(=C(C=C1C(C)C)[N+](=O)[O-])/C=C/[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O6/c1-7(2)10-6-11(14(18)19)9(4-5-13(16)17)12(8(10)3)15(20)21/h4-7H,1-3H3/b5-4+
InChIKey
YTIOPNHCAHIHFP-SNAWJCMRSA-N
Compound name
4-methyl-1,3-dinitro-2-[(E)-2-nitroethenyl]-5-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.08044 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08772 164.3
[M+Na]+ 318.06966 170.0
[M+NH4]+ 313.11426 173.0
[M+K]+ 334.04360 180.1
[M-H]- 294.07316 160.6
[M+Na-2H]- 316.05511 162.5
[M]+ 295.07989 166.3
[M]- 295.08099 166.3
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.