CID 9543004

H(-)-tnt

Structural Information

Molecular Formula
C7H6N3O6
SMILES
CC1=C(C[C-](C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2H,3H2,1H3/q-1
InChIKey
RAFGJLKEYPUFEQ-UHFFFAOYSA-N
Compound name
2-methyl-1,3,5-trinitrocyclohexa-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.02567 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.03295 168.1
[M+Na]+ 251.01489 174.5
[M-H]- 227.01839 167.4
[M+NH4]+ 246.05949 172.7
[M+K]+ 266.98883 173.0
[M+H-H2O]+ 211.02293 162.2
[M+HCOO]- 273.02387 186.8
[M+CH3COO]- 287.03952 177.4
[M+Na-2H]- 249.00034 166.0
[M]+ 228.02512 160.1
[M]- 228.02622 160.1
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

No patent data available for this compound.