CID 135763

Etma resin

Structural Information

Molecular Formula

C₉H₁₃N₃O₃

SMILES

CC1=NN(C(=O)N1CC2CO2)CC3CO3

InChI

InChI=1S/C9H13N3O3/c1-6-10-12(3-8-5-15-8)9(13)11(6)2-7-4-14-7/h7-8H,2-5H2,1H3

InChIKey

JEACHLMQCZGTIH-UHFFFAOYSA-N

Compound name

5-methyl-2,4-bis(oxiran-2-ylmethyl)-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 211.09569 Da
Monoisotopic Mass: -1.1
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]+	212.10297	169.5
[M+Na]+	234.08491	180.1
[M-H]-	210.08841	177.0
[M+NH4]+	229.12951	173.2
[M+K]+	250.05885	178.1
[M+H-H2O]+	194.09295	161.3
[M+HCOO]-	256.09389	186.4
[M+CH3COO]-	270.10954	197.7
[M+Na-2H]-	232.07036	170.6
[M]+	211.09514	177.1
[M]-	211.09624	177.1

Literature stripe

literature stripe

Patent stripe

patents stripe