CID 13469815

15754-60-6

Structural Information

Molecular Formula

C₇H₁₂N₂

SMILES

CC(C)(C)N1C=CC=N1

InChI

InChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3

InChIKey

QUSOBKIKODRYSH-UHFFFAOYSA-N

Compound name

1-tert-butylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1541
Patents: 124.10005 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]+	125.107326	126.4
[M+Na]+	147.089268	135.2
[M-H]-	123.092774	127.6
[M+NH4]+	142.133873	148.1
[M+K]+	163.063208	134.5
[M+H-H2O]+	107.097310	120.2
[M+HCOO]-	169.098251	148.1
[M+CH3COO]-	183.113901	170.6
[M+Na-2H]-	145.074716	133.9
[M]+	124.09950142	126.7
[M]-	124.10059858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe