CID 3727861

2-methyl-3,5-dinitro-benzoic acid methyl ester

Structural Information

Molecular Formula
C9H8N2O6
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C9H8N2O6/c1-5-7(9(12)17-2)3-6(10(13)14)4-8(5)11(15)16/h3-4H,1-2H3
InChIKey
ISOMVMHVOAAAJX-UHFFFAOYSA-N
Compound name
methyl 2-methyl-3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

240.03824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.04552 148.8
[M+Na]+ 263.02746 155.9
[M-H]- 239.03096 153.1
[M+NH4]+ 258.07206 164.4
[M+K]+ 279.00140 147.3
[M+H-H2O]+ 223.03550 151.6
[M+HCOO]- 285.03644 174.2
[M+CH3COO]- 299.05209 181.6
[M+Na-2H]- 261.01291 155.9
[M]+ 240.03769 148.4
[M]- 240.03879 148.4
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