CID 6753

Musk ambrette

Structural Information

Molecular Formula
C12H16N2O5
SMILES
CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
InChIKey
SUAUILGSCPYJCS-UHFFFAOYSA-N
Compound name
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

75
References

2448
Patents

268.10593 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11321 159.5
[M+Na]+ 291.09515 166.9
[M-H]- 267.09865 164.0
[M+NH4]+ 286.13975 174.8
[M+K]+ 307.06909 157.8
[M+H-H2O]+ 251.10319 162.9
[M+HCOO]- 313.10413 183.1
[M+CH3COO]- 327.11978 190.2
[M+Na-2H]- 289.08060 167.2
[M]+ 268.10538 160.0
[M]- 268.10648 160.0
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