CID 555362

2-azido-1-methyl-4-nitrobenzene

Structural Information

Molecular Formula
C7H6N4O2
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N=[N+]=[N-]
InChI
InChI=1S/C7H6N4O2/c1-5-2-3-6(11(12)13)4-7(5)9-10-8/h2-4H,1H3
InChIKey
CLNMCDYWJPVGLZ-UHFFFAOYSA-N
Compound name
2-azido-1-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

178.04907 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.056346 134.5
[M+Na]+ 201.038288 141.6
[M-H]- 177.041794 141.1
[M+NH4]+ 196.082893 153.3
[M+K]+ 217.012228 132.2
[M+H-H2O]+ 161.046330 136.8
[M+HCOO]- 223.047271 166.3
[M+CH3COO]- 237.062921 180.3
[M+Na-2H]- 199.023736 146.0
[M]+ 178.04852142 131.1
[M]- 178.04961858 131.1
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

patents stripe