CID 222697

(5-amino-1h-1,2,4-triazol-3-yl)methanol

Structural Information

Molecular Formula
C3H6N4O
SMILES
C(C1=NC(=NN1)N)O
InChI
InChI=1S/C3H6N4O/c4-3-5-2(1-8)6-7-3/h8H,1H2,(H3,4,5,6,7)
InChIKey
WQWSMVWRGAFPJX-UHFFFAOYSA-N
Compound name
(3-amino-1H-1,2,4-triazol-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

114.05416 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.06144 120.2
[M+Na]+ 137.04338 129.3
[M-H]- 113.04688 117.3
[M+NH4]+ 132.08798 138.8
[M+K]+ 153.01732 127.1
[M+H-H2O]+ 97.051420 113.1
[M+HCOO]- 159.05236 141.1
[M+CH3COO]- 173.06801 163.8
[M+Na-2H]- 135.02883 126.7
[M]+ 114.05361 116.4
[M]- 114.05471 116.4
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