CID 46123

Tl-1053

Structural Information

Molecular Formula
C12H9N3O6
SMILES
CNC(=O)OC1=C(C2=C(C=C1)C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O6/c1-13-12(16)21-10-5-2-7-6-8(14(17)18)3-4-9(7)11(10)15(19)20/h2-6H,1H3,(H,13,16)
InChIKey
JNUMKCKRNVODQZ-UHFFFAOYSA-N
Compound name
(1,6-dinitronaphthalen-2-yl) N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.04913 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05641 158.6
[M+Na]+ 314.03835 163.8
[M-H]- 290.04185 163.2
[M+NH4]+ 309.08295 172.3
[M+K]+ 330.01229 154.3
[M+H-H2O]+ 274.04639 160.1
[M+HCOO]- 336.04733 183.5
[M+CH3COO]- 350.06298 192.2
[M+Na-2H]- 312.02380 168.2
[M]+ 291.04858 157.1
[M]- 291.04968 157.1
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.