CID 292951

Nsc159212

Structural Information

Molecular Formula
C14H4N6O16
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C2=C(C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H4N6O16/c21-13(22)9-5(17(29)30)1-3(15(25)26)7(11(9)19(33)34)8-4(16(27)28)2-6(18(31)32)10(14(23)24)12(8)20(35)36/h1-2H,(H,21,22)(H,23,24)
InChIKey
KTOSNPAYUHDROQ-UHFFFAOYSA-N
Compound name
3-(3-carboxy-2,4,6-trinitrophenyl)-2,4,6-trinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

511.96838 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.97566 211.9
[M+Na]+ 534.95760 212.5
[M-H]- 510.96110 211.9
[M+NH4]+ 530.00220 212.6
[M+K]+ 550.93154 213.7
[M+H-H2O]+ 494.96564 212.5
[M+HCOO]- 556.96658 214.1
[M+CH3COO]- 570.98223 210.7
[M+Na-2H]- 532.94305 216.5
[M]+ 511.96783 212.7
[M]- 511.96893 212.7
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

No patent data available for this compound.