CID 9339

Dinitrothymol 1-2-4

Structural Information

Molecular Formula
C10H12N2O5
SMILES
CC1=C(C=C(C(=C1[N+](=O)[O-])O)C(C)C)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O5/c1-5(2)7-4-8(11(14)15)6(3)9(10(7)13)12(16)17/h4-5,13H,1-3H3
InChIKey
XBCVBHKJVWVNID-UHFFFAOYSA-N
Compound name
3-methyl-2,4-dinitro-6-propan-2-ylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

240.07462 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08190 150.3
[M+Na]+ 263.06384 157.3
[M-H]- 239.06734 153.4
[M+NH4]+ 258.10844 165.6
[M+K]+ 279.03778 147.7
[M+H-H2O]+ 223.07188 153.7
[M+HCOO]- 285.07282 173.6
[M+CH3COO]- 299.08847 182.6
[M+Na-2H]- 261.04929 155.7
[M]+ 240.07407 148.3
[M]- 240.07517 148.3
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