CID 184815

4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)N
InChI
InChI=1S/C12H17N3O4/c1-6-9(13)7(2)11(15(18)19)8(12(3,4)5)10(6)14(16)17/h13H2,1-5H3
InChIKey
PWFQZSWKBRPKJI-UHFFFAOYSA-N
Compound name
4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

267.12192 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12920 170.9
[M+Na]+ 290.11114 176.7
[M+NH4]+ 285.15574 179.5
[M+K]+ 306.08508 185.2
[M-H]- 266.11464 166.7
[M+Na-2H]- 288.09659 168.7
[M]+ 267.12137 172.6
[M]- 267.12247 172.6
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