CID 9257

1,2,4-triazole

Structural Information

Molecular Formula
C2H3N3
SMILES
C1=NC=NN1
InChI
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
InChIKey
NSPMIYGKQJPBQR-UHFFFAOYSA-N
Compound name
1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

993
References

169501
Patents

69.0327 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 70.039976 108.0
[M+Na]+ 92.021918 117.0
[M-H]- 68.025424 106.2
[M+NH4]+ 87.066523 129.1
[M+K]+ 107.99586 116.2
[M+H-H2O]+ 52.029960 100.9
[M+HCOO]- 114.03090 130.1
[M+CH3COO]- 128.04655 122.2
[M+Na-2H]- 90.007366 117.6
[M]+ 69.032151 105.3
[M]- 69.033249 105.3
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.