CID 631622

2,3',4,6-tetranitrodiphenylamine

Structural Information

Molecular Formula
C12H7N5O8
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H7N5O8/c18-14(19)8-3-1-2-7(4-8)13-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,13H
InChIKey
QYIFJMJFFSIGIN-UHFFFAOYSA-N
Compound name
2,4,6-trinitro-N-(3-nitrophenyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

349.02945 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03673 207.7
[M+Na]+ 372.01867 215.9
[M-H]- 348.02217 213.4
[M+NH4]+ 367.06327 214.5
[M+K]+ 387.99261 209.8
[M+H-H2O]+ 332.02671 183.5
[M+HCOO]- 394.02765 226.2
[M+CH3COO]- 408.04330 196.8
[M+Na-2H]- 370.00412 203.6
[M]+ 349.02890 194.3
[M]- 349.03000 194.3
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