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

220
Patents

114.05416 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.061436 120.2
[M+Na]+ 137.043378 129.3
[M-H]- 113.046884 117.3
[M+NH4]+ 132.087983 138.8
[M+K]+ 153.017318 127.1
[M+H-H2O]+ 97.051420 113.1
[M+HCOO]- 159.052361 141.1
[M+CH3COO]- 173.068011 163.8
[M+Na-2H]- 135.028826 126.7
[M]+ 114.05361142 116.4
[M]- 114.05470858 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