CID 90544

2,4,6-trinitrobenzyl alcohol

Structural Information

Molecular Formula
C7H5N3O7
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O7/c11-3-5-6(9(14)15)1-4(8(12)13)2-7(5)10(16)17/h1-2,11H,3H2
InChIKey
IFNVWRBEJGYFNL-UHFFFAOYSA-N
Compound name
(2,4,6-trinitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

243.01276 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.020036 150.5
[M+Na]+ 266.001978 181.0
[M-H]- 242.005484 175.7
[M+NH4]+ 261.046583 178.2
[M+K]+ 281.975918 142.7
[M+H-H2O]+ 226.010020 156.8
[M+HCOO]- 288.010961 193.2
[M+CH3COO]- 302.026611 176.2
[M+Na-2H]- 263.987426 159.8
[M]+ 243.01221142 165.2
[M]- 243.01330858 165.2
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