CID 184815

107342-55-2

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

4
Patents

267.12192 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.129196 158.7
[M+Na]+ 290.111138 166.1
[M-H]- 266.114644 162.9
[M+NH4]+ 285.155743 173.7
[M+K]+ 306.085078 156.2
[M+H-H2O]+ 250.119180 162.2
[M+HCOO]- 312.120121 182.4
[M+CH3COO]- 326.135771 193.0
[M+Na-2H]- 288.096586 165.1
[M]+ 267.12137142 156.5
[M]- 267.12246858 156.5
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