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]+ 206.06725 139.5
[M+Na]+ 228.04919 147.4
[M-H]- 204.05269 140.4
[M+NH4]+ 223.09379 153.0
[M+K]+ 244.02313 140.0
[M+H-H2O]+ 188.05723 134.6
[M+HCOO]- 250.05817 161.0
[M+CH3COO]- 264.07382 175.1
[M+Na-2H]- 226.03464 149.1
[M]+ 205.05942 136.2
[M]- 205.06052 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.