CID 117438441

1870901-39-5

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₂

SMILES

CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NN2)N

InChI

InChI=1S/C14H18N4O2/c1-14(2,3)20-13(19)16-10-6-4-9(5-7-10)11-8-12(15)18-17-11/h4-8H,1-3H3,(H,16,19)(H3,15,17,18)

InChIKey

RCONOSRGEQSAKL-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-(3-amino-1H-pyrazol-5-yl)phenyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 274.14297 Da
Monoisotopic Mass: 2.1
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]+	275.150246	164.5
[M+Na]+	297.132188	171.1
[M-H]-	273.135694	167.6
[M+NH4]+	292.176793	178.5
[M+K]+	313.106128	167.5
[M+H-H2O]+	257.140230	156.3
[M+HCOO]-	319.141171	185.1
[M+CH3COO]-	333.156821	199.1
[M+Na-2H]-	295.117636	168.0
[M]+	274.14242142	162.7
[M]-	274.14351858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe