CID 52322

2,4,6-trinitrobenzylamine

Structural Information

Molecular Formula
C7H6N4O6
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])CN)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N4O6/c8-3-5-6(10(14)15)1-4(9(12)13)2-7(5)11(16)17/h1-2H,3,8H2
InChIKey
JUKFDOUPBXLRHV-UHFFFAOYSA-N
Compound name
(2,4,6-trinitrophenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

242.02873 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.036006 149.7
[M+Na]+ 265.017948 154.7
[M-H]- 241.021454 188.9
[M+NH4]+ 260.062553 189.8
[M+K]+ 280.991888 141.6
[M+H-H2O]+ 225.025990 155.6
[M+HCOO]- 287.026931 204.4
[M+CH3COO]- 301.042581 180.4
[M+Na-2H]- 263.003396 158.7
[M]+ 242.02818142 175.3
[M]- 242.02927858 175.3
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