CID 3245555

3,5-bis(hydroxymethyl)-1,2,4-triazole

Structural Information

Molecular Formula
C4H7N3O2
SMILES
C(C1=NC(=NN1)CO)O
InChI
InChI=1S/C4H7N3O2/c8-1-3-5-4(2-9)7-6-3/h8-9H,1-2H2,(H,5,6,7)
InChIKey
IJAWKJPOFXUWBR-UHFFFAOYSA-N
Compound name
[3-(hydroxymethyl)-1H-1,2,4-triazol-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

24
Patents

129.05383 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.061106 124.5
[M+Na]+ 152.043048 133.5
[M-H]- 128.046554 120.5
[M+NH4]+ 147.087653 142.4
[M+K]+ 168.016988 131.1
[M+H-H2O]+ 112.051090 117.8
[M+HCOO]- 174.052031 143.4
[M+CH3COO]- 188.067681 162.1
[M+Na-2H]- 150.028496 130.5
[M]+ 129.05328142 122.4
[M]- 129.05437858 122.4
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