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

3743
Patents

297.0961 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.103376 190.8
[M+Na]+ 320.085318 198.2
[M-H]- 296.088824 194.6
[M+NH4]+ 315.129923 198.3
[M+K]+ 336.059258 195.3
[M+H-H2O]+ 280.093360 169.5
[M+HCOO]- 342.094301 211.1
[M+CH3COO]- 356.109951 192.5
[M+Na-2H]- 318.070766 186.2
[M]+ 297.09555142 183.7
[M]- 297.09664858 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

literature stripe

Patent stripe

patents stripe