CID 3092

Dinitolmide

Structural Information

Molecular Formula
C8H7N3O5
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)
InChIKey
ZEFNOZRLAWVAQF-UHFFFAOYSA-N
Compound name
2-methyl-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

65
References

2341
Patents

225.03857 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.04585 143.6
[M+Na]+ 248.02779 150.2
[M-H]- 224.03129 147.3
[M+NH4]+ 243.07239 159.0
[M+K]+ 264.00173 140.9
[M+H-H2O]+ 208.03583 146.3
[M+HCOO]- 270.03677 169.4
[M+CH3COO]- 284.05242 181.0
[M+Na-2H]- 246.01324 150.4
[M]+ 225.03802 139.8
[M]- 225.03912 139.8
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