CID 201039

Orf 2245

Structural Information

Molecular Formula
C10H10N6O6
SMILES
CC1=NC=C(N1CCN2C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H10N6O6/c1-7-11-5-10(16(21)22)13(7)3-2-12-6-8(14(17)18)4-9(12)15(19)20/h4-6H,2-3H2,1H3
InChIKey
PTWQQVFGRPABLH-UHFFFAOYSA-N
Compound name
1-[2-(2,4-dinitropyrrol-1-yl)ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0662 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07348 172.5
[M+Na]+ 333.05542 177.8
[M-H]- 309.05892 177.1
[M+NH4]+ 328.10002 182.6
[M+K]+ 349.02936 164.2
[M+H-H2O]+ 293.06346 175.9
[M+HCOO]- 355.06440 196.8
[M+CH3COO]- 369.08005 190.4
[M+Na-2H]- 331.04087 182.1
[M]+ 310.06565 169.3
[M]- 310.06675 169.3
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.