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]+ 199.03494 138.7
[M+Na]+ 221.01688 145.8
[M-H]- 197.02038 142.9
[M+NH4]+ 216.06148 155.8
[M+K]+ 236.99082 137.3
[M+H-H2O]+ 181.02492 141.7
[M+HCOO]- 243.02586 165.4
[M+CH3COO]- 257.04151 173.8
[M+Na-2H]- 219.00233 148.1
[M]+ 198.02711 137.4
[M]- 198.02821 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.