CID 10820485

2-(1h-1,2,3,4-tetrazol-5-yl)acetonitrile

Structural Information

Molecular Formula
C3H3N5
SMILES
C(C#N)C1=NNN=N1
InChI
InChI=1S/C3H3N5/c4-2-1-3-5-7-8-6-3/h1H2,(H,5,6,7,8)
InChIKey
XONQDQHBPSHLPD-UHFFFAOYSA-N
Compound name
2-(2H-tetrazol-5-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

109.03885 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.04613 114.2
[M+Na]+ 132.02807 124.1
[M-H]- 108.03157 110.3
[M+NH4]+ 127.07267 130.0
[M+K]+ 148.00201 123.0
[M+H-H2O]+ 92.036110 98.6
[M+HCOO]- 154.03705 130.7
[M+CH3COO]- 168.05270 125.6
[M+Na-2H]- 130.01352 121.9
[M]+ 109.03830 107.4
[M]- 109.03940 107.4
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