CID 71306012

1251014-83-1

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₃

SMILES

CC(C)(C)OC(=O)N1CC2=C(C1)NN=C2CO

InChI

InChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)14-4-7-8(5-14)12-13-9(7)6-15/h15H,4-6H2,1-3H3,(H,12,13)

InChIKey

LMBYCZPIAUWHJH-UHFFFAOYSA-N

Compound name

tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 239.127 Da
Monoisotopic Mass: -0.3
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]+	240.134276	157.9
[M+Na]+	262.116218	165.8
[M-H]-	238.119724	156.4
[M+NH4]+	257.160823	175.2
[M+K]+	278.090158	163.6
[M+H-H2O]+	222.124260	151.7
[M+HCOO]-	284.125201	173.0
[M+CH3COO]-	298.140851	185.4
[M+Na-2H]-	260.101666	159.4
[M]+	239.12645142	158.2
[M]-	239.12754858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe