CID 11772

2,4,6-trinitro-m-cresol

Structural Information

Molecular Formula
C7H5N3O7
SMILES
CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3
InChIKey
YYGJRRYSYLLCQH-UHFFFAOYSA-N
Compound name
3-methyl-2,4,6-trinitrophenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

125
Patents

243.01276 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.020036 149.9
[M+Na]+ 266.001978 181.9
[M-H]- 242.005484 177.1
[M+NH4]+ 261.046583 179.4
[M+K]+ 281.975918 143.0
[M+H-H2O]+ 226.010020 156.5
[M+HCOO]- 288.010961 194.3
[M+CH3COO]- 302.026611 177.2
[M+Na-2H]- 263.987426 158.8
[M]+ 243.01221142 166.2
[M]- 243.01330858 166.2
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