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

18
Patents

178.04907 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05635 134.5
[M+Na]+ 201.03829 141.6
[M-H]- 177.04179 141.1
[M+NH4]+ 196.08289 153.3
[M+K]+ 217.01223 132.2
[M+H-H2O]+ 161.04633 136.8
[M+HCOO]- 223.04727 166.3
[M+CH3COO]- 237.06292 180.3
[M+Na-2H]- 199.02374 146.0
[M]+ 178.04852 131.1
[M]- 178.04962 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