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
2
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]+ 210.112476 145.6
[M+Na]+ 232.094418 152.6
[M-H]- 208.097924 149.6
[M+NH4]+ 227.139023 164.1
[M+K]+ 248.068358 147.5
[M+H-H2O]+ 192.102460 144.3
[M+HCOO]- 254.103401 170.0
[M+CH3COO]- 268.119051 183.8
[M+Na-2H]- 230.079866 151.0
[M]+ 209.10465142 146.7
[M]- 209.10574858 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.