CID 21757564

138564-10-0

Structural Information

Molecular Formula
C8H9N5
SMILES
C1=CC(=CC(=C1)N)CC2=NNN=N2
InChI
InChI=1S/C8H9N5/c9-7-3-1-2-6(4-7)5-8-10-12-13-11-8/h1-4H,5,9H2,(H,10,11,12,13)
InChIKey
SUZKMPLUUBZTSJ-UHFFFAOYSA-N
Compound name
3-(2H-tetrazol-5-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

175.0858 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09308 136.0
[M+Na]+ 198.07502 145.0
[M-H]- 174.07852 136.1
[M+NH4]+ 193.11962 151.2
[M+K]+ 214.04896 140.6
[M+H-H2O]+ 158.08306 126.6
[M+HCOO]- 220.08400 156.8
[M+CH3COO]- 234.09965 148.0
[M+Na-2H]- 196.06047 143.0
[M]+ 175.08525 132.7
[M]- 175.08635 132.7
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