CID 11023554

Pentanitroaniline

Structural Information

Molecular Formula
C6H2N6O10
SMILES
C1(=C(C(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
InChI
InChI=1S/C6H2N6O10/c7-1-2(8(13)14)4(10(17)18)6(12(21)22)5(11(19)20)3(1)9(15)16/h7H2
InChIKey
XJYDCCKHUXCATF-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentanitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

317.98325 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.99053 192.9
[M+Na]+ 340.97247 193.7
[M-H]- 316.97597 193.0
[M+NH4]+ 336.01707 193.9
[M+K]+ 356.94641 195.3
[M+H-H2O]+ 300.98051 193.9
[M+HCOO]- 362.98145 196.0
[M+CH3COO]- 376.99710 190.9
[M+Na-2H]- 338.95792 199.6
[M]+ 317.98270 194.1
[M]- 317.98380 194.1
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