CID 24884

10061-22-0

Structural Information

Molecular Formula
C8H8N2O5
SMILES
CC(C1=CC=C(C=C1)[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O5/c1-6(15-10(13)14)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3
InChIKey
QFPAMHKBIYSCKR-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

212.04332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.050596 143.5
[M+Na]+ 235.032538 149.1
[M-H]- 211.036044 147.2
[M+NH4]+ 230.077143 159.7
[M+K]+ 251.006478 140.8
[M+H-H2O]+ 195.040580 146.2
[M+HCOO]- 257.041521 168.9
[M+CH3COO]- 271.057171 176.3
[M+Na-2H]- 233.017986 151.8
[M]+ 212.04277142 141.5
[M]- 212.04386858 141.5
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