CID 176133

2-(tert-butyl)-n-(2,4-dinitrophenyl)-4,6-dinitroaniline

Structural Information

Molecular Formula
C16H15N5O8
SMILES
CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H15N5O8/c1-16(2,3)11-6-10(19(24)25)8-14(21(28)29)15(11)17-12-5-4-9(18(22)23)7-13(12)20(26)27/h4-8,17H,1-3H3
InChIKey
MRWCOHWHJMMLRM-UHFFFAOYSA-N
Compound name
2-tert-butyl-N-(2,4-dinitrophenyl)-4,6-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

405.09207 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09935 220.4
[M+Na]+ 428.08129 227.6
[M-H]- 404.08479 227.6
[M+NH4]+ 423.12589 228.3
[M+K]+ 444.05523 224.3
[M+H-H2O]+ 388.08933 194.1
[M+HCOO]- 450.09027 238.1
[M+CH3COO]- 464.10592 207.0
[M+Na-2H]- 426.06674 213.1
[M]+ 405.09152 207.0
[M]- 405.09262 207.0
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

patents stripe