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

8
Patents

242.02873 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.03601 149.7
[M+Na]+ 265.01795 154.7
[M-H]- 241.02145 188.9
[M+NH4]+ 260.06255 189.8
[M+K]+ 280.99189 141.6
[M+H-H2O]+ 225.02599 155.6
[M+HCOO]- 287.02693 204.4
[M+CH3COO]- 301.04258 180.4
[M+Na-2H]- 263.00340 158.7
[M]+ 242.02818 175.3
[M]- 242.02928 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