CID 13624273

111340-39-7

Structural Information

Molecular Formula

C₆H₁₁N₃O

SMILES

CC(C)N1C(=NC=N1)CO

InChI

InChI=1S/C6H11N3O/c1-5(2)9-6(3-10)7-4-8-9/h4-5,10H,3H2,1-2H3

InChIKey

XIAOMTCYUPNRKB-UHFFFAOYSA-N

Compound name

(2-propan-2-yl-1,2,4-triazol-3-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 141.09021 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	142.097486	129.4
[M+Na]+	164.079428	138.3
[M-H]-	140.082934	128.0
[M+NH4]+	159.124033	148.3
[M+K]+	180.053368	137.3
[M+H-H2O]+	124.087470	122.2
[M+HCOO]-	186.088411	149.5
[M+CH3COO]-	200.104061	172.0
[M+Na-2H]-	162.064876	134.2
[M]+	141.08966142	129.8
[M]-	141.09075858	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe