CID 67350

Musk tibetene

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C
InChI
InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3
InChIKey
MINYPECWDZURGR-UHFFFAOYSA-N
Compound name
1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

1082
Patents

266.12665 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 169.8
[M+Na]+ 289.11587 176.0
[M+NH4]+ 284.16047 178.5
[M+K]+ 305.08981 184.7
[M-H]- 265.11937 165.7
[M+Na-2H]- 287.10132 168.0
[M]+ 266.12610 171.6
[M]- 266.12720 171.6
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