CID 5485996

Einecs 264-400-9

Structural Information

Molecular Formula
C13H11N5O6
SMILES
CNC1=CC=CC=C1NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H11N5O6/c1-14-9-4-2-3-5-10(9)15-13-11(17(21)22)6-8(16(19)20)7-12(13)18(23)24/h2-7,14-15H,1H3
InChIKey
WGXBBJVLCHXIPU-UHFFFAOYSA-N
Compound name
1-N-methyl-2-N-(2,4,6-trinitrophenyl)benzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

333.07092 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07820 170.7
[M+Na]+ 356.06014 172.9
[M-H]- 332.06364 176.6
[M+NH4]+ 351.10474 216.7
[M+K]+ 372.03408 158.7
[M+H-H2O]+ 316.06818 174.0
[M+HCOO]- 378.06912 232.5
[M+CH3COO]- 392.08477 199.7
[M+Na-2H]- 354.04559 180.5
[M]+ 333.07037 164.7
[M]- 333.07147 164.7
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