CID 86767724

1803588-72-8

Structural Information

Molecular Formula

C₁₃H₂₁N₃O₃

SMILES

CC(C)(C)OC(=O)NCC(CC1=CC=NN1C)C=O

InChI

InChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)14-8-10(9-17)7-11-5-6-15-16(11)4/h5-6,9-10H,7-8H2,1-4H3,(H,14,18)

InChIKey

JYPVVDBCJZRICL-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.1583 Da
Monoisotopic Mass: 0.7
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]+	268.165576	164.5
[M+Na]+	290.147518	170.6
[M-H]-	266.151024	165.5
[M+NH4]+	285.192123	180.1
[M+K]+	306.121458	169.6
[M+H-H2O]+	250.155560	157.1
[M+HCOO]-	312.156501	184.5
[M+CH3COO]-	326.172151	199.1
[M+Na-2H]-	288.132966	166.6
[M]+	267.15775142	168.1
[M]-	267.15884858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.