CID 53487802

2-methyl-5-nitrophenyl nitrate

Structural Information

Molecular Formula
C7H6N2O5
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O5/c1-5-2-3-6(8(10)11)4-7(5)14-9(12)13/h2-4H,1H3
InChIKey
OHCKVINPYGFWGN-UHFFFAOYSA-N
Compound name
(2-methyl-5-nitrophenyl) nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.02766 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.034936 138.7
[M+Na]+ 221.016878 145.8
[M-H]- 197.020384 142.9
[M+NH4]+ 216.061483 155.8
[M+K]+ 236.990818 137.3
[M+H-H2O]+ 181.024920 141.7
[M+HCOO]- 243.025861 165.4
[M+CH3COO]- 257.041511 173.8
[M+Na-2H]- 219.002326 148.1
[M]+ 198.02711142 137.4
[M]- 198.02820858 137.4
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.