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 185.4
[M+Na]+ 318.06966 193.8
[M-H]- 294.07316 188.3
[M+NH4]+ 313.11426 193.0
[M+K]+ 334.04360 189.7
[M+H-H2O]+ 278.07770 166.4
[M+HCOO]- 340.07864 203.4
[M+CH3COO]- 354.09429 190.8
[M+Na-2H]- 316.05511 181.9
[M]+ 295.07989 177.2
[M]- 295.08099 177.2
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.