CID 62329

Musk xylene

Structural Information

Molecular Formula
C12H15N3O6
SMILES
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3
InChIKey
XMWRWTSZNLOZFN-UHFFFAOYSA-N
Compound name
1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

96
References

3722
Patents

297.0961 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10338 190.8
[M+Na]+ 320.08532 198.2
[M-H]- 296.08882 194.6
[M+NH4]+ 315.12992 198.3
[M+K]+ 336.05926 195.3
[M+H-H2O]+ 280.09336 169.5
[M+HCOO]- 342.09430 211.1
[M+CH3COO]- 356.10995 192.5
[M+Na-2H]- 318.07077 186.2
[M]+ 297.09555 183.7
[M]- 297.09665 183.7
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.