CID 4118000

131090-44-3

Structural Information

Molecular Formula
C8H7N5O2
SMILES
C1=CC(=CC=C1CC2=NNN=N2)[N+](=O)[O-]
InChI
InChI=1S/C8H7N5O2/c14-13(15)7-3-1-6(2-4-7)5-8-9-11-12-10-8/h1-4H,5H2,(H,9,10,11,12)
InChIKey
IFCSVRFWBHAENG-UHFFFAOYSA-N
Compound name
5-[(4-nitrophenyl)methyl]-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

205.05997 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.067246 139.5
[M+Na]+ 228.049188 147.4
[M-H]- 204.052694 140.4
[M+NH4]+ 223.093793 153.0
[M+K]+ 244.023128 140.0
[M+H-H2O]+ 188.057230 134.6
[M+HCOO]- 250.058171 161.0
[M+CH3COO]- 264.073821 175.1
[M+Na-2H]- 226.034636 149.1
[M]+ 205.05942142 136.2
[M]- 205.06051858 136.2
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