CID 1415507

3-methyl-4-nitro-1,2,5-oxadiazole

Structural Information

Molecular Formula
C3H3N3O3
SMILES
CC1=NON=C1[N+](=O)[O-]
InChI
InChI=1S/C3H3N3O3/c1-2-3(6(7)8)5-9-4-2/h1H3
InChIKey
QSRKLFPDTLSZOE-UHFFFAOYSA-N
Compound name
3-methyl-4-nitro-1,2,5-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

129.01744 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.024716 118.7
[M+Na]+ 152.006658 128.3
[M-H]- 128.010164 121.3
[M+NH4]+ 147.051263 137.9
[M+K]+ 167.980598 125.5
[M+H-H2O]+ 112.014700 116.9
[M+HCOO]- 174.015641 143.8
[M+CH3COO]- 188.031291 163.2
[M+Na-2H]- 149.992106 129.4
[M]+ 129.01689142 119.1
[M]- 129.01798858 119.1
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