CID 346029

7403-39-6

Structural Information

Molecular Formula
C9H9N3O4
SMILES
C=CCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O4/c1-2-5-10-8-4-3-7(11(13)14)6-9(8)12(15)16/h2-4,6,10H,1,5H2
InChIKey
XTYIONQQZHXKNB-UHFFFAOYSA-N
Compound name
2,4-dinitro-N-prop-2-enylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

223.05931 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.06659 146.3
[M+Na]+ 246.04853 152.1
[M-H]- 222.05203 150.0
[M+NH4]+ 241.09313 162.0
[M+K]+ 262.02247 141.9
[M+H-H2O]+ 206.05657 148.7
[M+HCOO]- 268.05751 173.3
[M+CH3COO]- 282.07316 181.0
[M+Na-2H]- 244.03398 155.0
[M]+ 223.05876 142.9
[M]- 223.05986 142.9
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

patents stripe