CID 110082

Einecs 269-874-0

Structural Information

Molecular Formula
C11H15NO3
SMILES
CC(C)C1=C(C=C(C=C1)[N+](=O)[O-])COC
InChI
InChI=1S/C11H15NO3/c1-8(2)11-5-4-10(12(13)14)6-9(11)7-15-3/h4-6,8H,7H2,1-3H3
InChIKey
SLWIWWNAEFYJIS-UHFFFAOYSA-N
Compound name
2-(methoxymethyl)-4-nitro-1-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.1052 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.11248 145.6
[M+Na]+ 232.09442 152.6
[M-H]- 208.09792 149.6
[M+NH4]+ 227.13902 164.1
[M+K]+ 248.06836 147.5
[M+H-H2O]+ 192.10246 144.3
[M+HCOO]- 254.10340 170.0
[M+CH3COO]- 268.11905 183.8
[M+Na-2H]- 230.07987 151.0
[M]+ 209.10465 146.7
[M]- 209.10575 146.7
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.